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Database: PDB
Entry: 6NE5
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HEADER    APOPTOSIS                               17-DEC-18   6NE5              
TITLE     DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS THAT   
TITLE    2 DEMONSTRATE IN VIVO ACTIVITY IN MOUSE XENOGRAFT MODELS OF HUMAN      
TITLE    3 CANCER                                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN MCL- 
COMPND   3 1;                                                                   
COMPND   4 CHAIN: A, B, C, D;                                                   
COMPND   5 SYNONYM: BCL-2-LIKE PROTEIN 3,BCL2-L-3,BCL-2-RELATED PROTEIN         
COMPND   6 EAT/MCL1,MCL1/EAT;                                                   
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: MCL1, BCL2L3;                                                  
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI K-12;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 83333                                       
KEYWDS    STRUCTURE BASED DRUG DISCOVERY; APOPTOSIS; CANCER; MCL-1; DRUG        
KEYWDS   2 DISCOVERY, APOPTOSIS                                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.ZHAO                                                                
REVDAT   3   04-DEC-19 6NE5    1       REMARK                                   
REVDAT   2   08-MAY-19 6NE5    1       JRNL                                     
REVDAT   1   17-APR-19 6NE5    0                                                
JRNL        AUTH   T.LEE,P.P.CHRISTOV,S.SHAW,J.C.TARR,B.ZHAO,N.VEERASAMY,       
JRNL        AUTH 2 K.O.JEON,J.J.MILLS,Z.BIAN,J.L.SENSINTAFFAR,A.L.ARNOLD,       
JRNL        AUTH 3 S.A.FOGARTY,E.PERRY,H.E.RAMSEY,R.S.COOK,M.HOLLINGSHEAD,      
JRNL        AUTH 4 M.DAVIS MILLIN,K.M.LEE,B.KOSS,A.BUDHRAJA,J.T.OPFERMAN,K.KIM, 
JRNL        AUTH 5 C.L.ARTEAGA,W.J.MOORE,E.T.OLEJNICZAK,M.R.SAVONA,S.W.FESIK    
JRNL        TITL   DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1)          
JRNL        TITL 2 INHIBITORS THAT DEMONSTRATE IN VIVO ACTIVITY IN MOUSE        
JRNL        TITL 3 XENOGRAFT MODELS OF HUMAN CANCER.                            
JRNL        REF    J.MED.CHEM.                   V.  62  3971 2019              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   30929420                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.8B01991                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.85 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.14_3260                                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.85                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.61                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.580                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 80.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 42686                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.173                           
REMARK   3   R VALUE            (WORKING SET) : 0.172                           
REMARK   3   FREE R VALUE                     : 0.207                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.660                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1990                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 29.6156 -  4.4541    0.99     3648   179  0.1467 0.1735        
REMARK   3     2  4.4541 -  3.5372    0.99     3587   175  0.1432 0.1762        
REMARK   3     3  3.5372 -  3.0906    0.97     3539   173  0.1689 0.2165        
REMARK   3     4  3.0906 -  2.8083    0.88     3186   157  0.1923 0.2087        
REMARK   3     5  2.8083 -  2.6071    0.81     2922   142  0.1919 0.2140        
REMARK   3     6  2.6071 -  2.4535    0.75     2741   134  0.1852 0.2282        
REMARK   3     7  2.4535 -  2.3307    0.74     2696   132  0.1735 0.1936        
REMARK   3     8  2.3307 -  2.2293    0.73     2650   130  0.1669 0.1804        
REMARK   3     9  2.2293 -  2.1435    0.73     2648   129  0.1765 0.2297        
REMARK   3    10  2.1435 -  2.0695    0.74     2645   130  0.1868 0.2387        
REMARK   3    11  2.0695 -  2.0048    0.72     2632   128  0.2021 0.2598        
REMARK   3    12  2.0048 -  1.9475    0.71     2567   126  0.2132 0.2770        
REMARK   3    13  1.9475 -  1.8963    0.72     2615   127  0.2276 0.2829        
REMARK   3    14  1.8963 -  1.8500    0.72     2620   128  0.2471 0.2964        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.200            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.250           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           5075                                  
REMARK   3   ANGLE     :  0.790           6879                                  
REMARK   3   CHIRALITY :  0.041            740                                  
REMARK   3   PLANARITY :  0.005            861                                  
REMARK   3   DIHEDRAL  :  7.419           2943                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 28                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 172:191 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.1628  -1.4653  84.2386              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2334 T22:   0.1127                                     
REMARK   3      T33:   0.1550 T12:   0.0025                                     
REMARK   3      T13:   0.0269 T23:  -0.0545                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4660 L22:   5.0036                                     
REMARK   3      L33:   4.2237 L12:  -0.9338                                     
REMARK   3      L13:  -0.0038 L23:  -0.9339                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1118 S12:   0.4251 S13:   0.2356                       
REMARK   3      S21:  -0.5077 S22:   0.0403 S23:  -0.3777                       
REMARK   3      S31:  -0.3166 S32:   0.0325 S33:  -0.0577                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 192:202 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.6586   5.4584  82.8307              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2553 T22:   0.1972                                     
REMARK   3      T33:   0.4043 T12:  -0.0266                                     
REMARK   3      T13:  -0.0077 T23:   0.0045                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0417 L22:   8.2967                                     
REMARK   3      L33:   4.6731 L12:  -3.2371                                     
REMARK   3      L13:  -1.0794 L23:  -1.0535                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1911 S12:   0.3878 S13:   0.4503                       
REMARK   3      S21:  -0.3982 S22:  -0.4919 S23:  -1.1612                       
REMARK   3      S31:  -0.6680 S32:   0.2698 S33:  -0.0167                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 203:239 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.1363 -10.7391  92.2673              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2951 T22:   0.2321                                     
REMARK   3      T33:   0.1724 T12:   0.0152                                     
REMARK   3      T13:   0.0161 T23:  -0.0561                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0642 L22:   4.3184                                     
REMARK   3      L33:   3.3191 L12:  -2.1958                                     
REMARK   3      L13:  -0.7437 L23:   0.8412                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3233 S12:  -0.1671 S13:  -0.0718                       
REMARK   3      S21:   0.5395 S22:   0.3049 S23:  -0.6078                       
REMARK   3      S31:   0.6028 S32:   0.2232 S33:  -0.0642                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 240:260 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.0472 -16.1049  87.9646              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5039 T22:   0.1524                                     
REMARK   3      T33:   0.3613 T12:  -0.2900                                     
REMARK   3      T13:   0.1369 T23:  -0.2890                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9230 L22:   2.5632                                     
REMARK   3      L33:   0.7096 L12:   0.7225                                     
REMARK   3      L13:   0.8225 L23:   0.8866                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4330 S12:   0.3859 S13:  -0.7474                       
REMARK   3      S21:  -0.4433 S22:   0.1262 S23:   0.4142                       
REMARK   3      S31:   0.5365 S32:  -0.6605 S33:   0.3266                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 261:308 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.8195  -9.3977  86.9921              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1175 T22:   0.0832                                     
REMARK   3      T33:   0.1860 T12:   0.0059                                     
REMARK   3      T13:  -0.0231 T23:  -0.0116                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7717 L22:   3.9254                                     
REMARK   3      L33:   4.3464 L12:  -2.5182                                     
REMARK   3      L13:  -1.8960 L23:   1.5347                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1584 S12:   0.2429 S13:  -0.1395                       
REMARK   3      S21:  -0.2517 S22:  -0.1981 S23:   0.2446                       
REMARK   3      S31:   0.0002 S32:  -0.1952 S33:   0.0051                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 309:322 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.2760   4.3787  98.7411              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3479 T22:   0.2400                                     
REMARK   3      T33:   0.1720 T12:  -0.0410                                     
REMARK   3      T13:   0.1122 T23:  -0.0734                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.9095 L22:   0.9218                                     
REMARK   3      L33:   3.7383 L12:   0.9499                                     
REMARK   3      L13:   3.7093 L23:   0.7908                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0680 S12:  -0.9152 S13:   1.4615                       
REMARK   3      S21:   0.1493 S22:  -0.0019 S23:   0.1676                       
REMARK   3      S31:  -1.2495 S32:  -0.1672 S33:   0.0050                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: ( CHAIN B AND RESID 172:191 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -17.5454 -42.5471  80.5165              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1167 T22:   0.0901                                     
REMARK   3      T33:   0.1057 T12:  -0.0214                                     
REMARK   3      T13:  -0.0165 T23:   0.0080                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3227 L22:   5.0227                                     
REMARK   3      L33:   4.7112 L12:  -0.3534                                     
REMARK   3      L13:   1.7880 L23:  -0.3687                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0023 S12:   0.2490 S13:   0.1063                       
REMARK   3      S21:  -0.3224 S22:  -0.0202 S23:   0.2754                       
REMARK   3      S31:   0.0303 S32:   0.0070 S33:  -0.0944                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: ( CHAIN B AND RESID 192:202 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -21.9735 -49.2509  76.9805              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2161 T22:   0.2057                                     
REMARK   3      T33:   0.2228 T12:  -0.0321                                     
REMARK   3      T13:  -0.0489 T23:   0.0209                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8410 L22:   5.5760                                     
REMARK   3      L33:   3.9480 L12:  -0.7668                                     
REMARK   3      L13:   2.1115 L23:  -0.5115                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0436 S12:  -0.0024 S13:   0.0669                       
REMARK   3      S21:  -0.1955 S22:   0.2121 S23:   0.2279                       
REMARK   3      S31:   0.2737 S32:  -0.0976 S33:  -0.2132                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: ( CHAIN B AND RESID 203:223 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.7297 -43.0953  89.9317              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1689 T22:   0.1812                                     
REMARK   3      T33:   0.2335 T12:  -0.0134                                     
REMARK   3      T13:   0.0567 T23:   0.0441                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4311 L22:   7.1465                                     
REMARK   3      L33:   2.7523 L12:  -1.7058                                     
REMARK   3      L13:   0.0638 L23:   1.5832                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1993 S12:  -0.3996 S13:  -0.4143                       
REMARK   3      S21:   0.5888 S22:   0.1823 S23:   1.3542                       
REMARK   3      S31:   0.2679 S32:  -0.1934 S33:   0.1180                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: ( CHAIN B AND RESID 224:239 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -21.7665 -22.2396  86.9040              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2650 T22:   0.1819                                     
REMARK   3      T33:   0.2399 T12:   0.0622                                     
REMARK   3      T13:  -0.0994 T23:  -0.0378                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2678 L22:   5.2316                                     
REMARK   3      L33:   6.0320 L12:  -0.9507                                     
REMARK   3      L13:  -0.5944 L23:  -0.3517                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2671 S12:   0.1542 S13:   0.3044                       
REMARK   3      S21:  -0.3301 S22:   0.0431 S23:   0.2463                       
REMARK   3      S31:  -0.4320 S32:  -0.2194 S33:   0.1070                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: ( CHAIN B AND RESID 240:255 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.2837 -26.6872  83.5317              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2874 T22:   0.1921                                     
REMARK   3      T33:   0.2603 T12:  -0.1063                                     
REMARK   3      T13:  -0.0051 T23:  -0.0300                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2148 L22:   3.4360                                     
REMARK   3      L33:   2.9221 L12:  -0.3582                                     
REMARK   3      L13:   0.7033 L23:   0.0502                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0487 S12:   0.3644 S13:   0.1295                       
REMARK   3      S21:  -0.1425 S22:   0.0648 S23:  -0.4594                       
REMARK   3      S31:  -0.5869 S32:   0.7995 S33:   0.1443                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: ( CHAIN B AND RESID 256:283 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -19.2819 -32.1434  87.1260              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1056 T22:   0.0854                                     
REMARK   3      T33:   0.1037 T12:  -0.0130                                     
REMARK   3      T13:   0.0049 T23:  -0.0150                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2719 L22:   3.9160                                     
REMARK   3      L33:   3.7732 L12:  -0.6736                                     
REMARK   3      L13:   0.7023 L23:  -0.7689                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1609 S12:  -0.0231 S13:   0.0271                       
REMARK   3      S21:   0.2186 S22:   0.0089 S23:   0.1434                       
REMARK   3      S31:  -0.5583 S32:  -0.0785 S33:   0.0334                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: ( CHAIN B AND RESID 284:308 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.3999 -37.6533  83.8385              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1525 T22:   0.1226                                     
REMARK   3      T33:   0.1816 T12:  -0.0056                                     
REMARK   3      T13:   0.0243 T23:  -0.0304                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0398 L22:   5.2342                                     
REMARK   3      L33:   6.4515 L12:  -1.4026                                     
REMARK   3      L13:   2.0796 L23:  -2.1864                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1536 S12:   0.1414 S13:   0.1054                       
REMARK   3      S21:  -0.1463 S22:  -0.1010 S23:  -0.3570                       
REMARK   3      S31:   0.0159 S32:   0.6231 S33:   0.0175                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: ( CHAIN B AND RESID 309:322 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -16.8442 -48.8392  94.7775              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2862 T22:   0.1402                                     
REMARK   3      T33:   0.1946 T12:   0.0354                                     
REMARK   3      T13:  -0.0009 T23:   0.0163                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.3660 L22:   3.2961                                     
REMARK   3      L33:   4.7327 L12:   3.1817                                     
REMARK   3      L13:  -2.7500 L23:  -0.4135                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1108 S12:  -0.6003 S13:  -0.3703                       
REMARK   3      S21:   0.4819 S22:  -0.0411 S23:   0.2520                       
REMARK   3      S31:   0.4540 S32:   0.2537 S33:   0.1426                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 172:191 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.4511  -0.9421  64.6667              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2207 T22:   0.1299                                     
REMARK   3      T33:   0.1499 T12:   0.0333                                     
REMARK   3      T13:   0.0211 T23:   0.0109                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.0555 L22:   5.2430                                     
REMARK   3      L33:   4.4134 L12:   1.3486                                     
REMARK   3      L13:   1.4409 L23:   0.2858                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1862 S12:  -0.4673 S13:  -0.4563                       
REMARK   3      S21:   0.4708 S22:  -0.1377 S23:   0.0022                       
REMARK   3      S31:   0.6228 S32:   0.0091 S33:  -0.0883                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 192:202 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   1.7539  -7.7300  67.4426              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5454 T22:   0.5128                                     
REMARK   3      T33:   0.4447 T12:   0.0242                                     
REMARK   3      T13:  -0.0778 T23:   0.1846                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7559 L22:   6.0278                                     
REMARK   3      L33:   2.8516 L12:   1.4025                                     
REMARK   3      L13:   0.1303 L23:  -0.1373                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0918 S12:  -0.5548 S13:  -0.1812                       
REMARK   3      S21:   0.6123 S22:  -0.1471 S23:  -0.2225                       
REMARK   3      S31:   1.0386 S32:   0.0745 S33:  -0.0747                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 203:223 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.2082  -1.4137  55.6377              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2518 T22:   0.2217                                     
REMARK   3      T33:   0.1625 T12:   0.0940                                     
REMARK   3      T13:   0.0279 T23:  -0.0239                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7412 L22:   7.7391                                     
REMARK   3      L33:   3.1063 L12:   4.0894                                     
REMARK   3      L13:  -0.8990 L23:  -0.8375                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1151 S12:   0.1088 S13:  -0.4136                       
REMARK   3      S21:   0.1299 S22:   0.0488 S23:  -0.5267                       
REMARK   3      S31:   0.3360 S32:   0.3063 S33:  -0.1545                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 224:235 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   2.8697  19.3258  57.8549              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2607 T22:   0.1692                                     
REMARK   3      T33:   0.1386 T12:  -0.0316                                     
REMARK   3      T13:  -0.0148 T23:   0.0512                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3499 L22:   4.6917                                     
REMARK   3      L33:   3.7035 L12:  -1.8282                                     
REMARK   3      L13:  -3.9940 L23:   3.4056                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3200 S12:  -0.5039 S13:   0.0840                       
REMARK   3      S21:  -0.0409 S22:   0.1574 S23:  -0.0720                       
REMARK   3      S31:  -0.0769 S32:   0.6461 S33:   0.0754                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 236:246 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.4331  17.2399  71.4411              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2707 T22:   0.2464                                     
REMARK   3      T33:   0.2333 T12:  -0.0240                                     
REMARK   3      T13:   0.0234 T23:  -0.0382                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4618 L22:   5.8684                                     
REMARK   3      L33:   3.4715 L12:   0.7083                                     
REMARK   3      L13:   3.3804 L23:   1.5230                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2449 S12:  -0.4280 S13:   0.3297                       
REMARK   3      S21:   0.4595 S22:  -0.3797 S23:   0.6298                       
REMARK   3      S31:   0.0318 S32:  -0.2431 S33:   0.2396                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 247:255 )                          
REMARK   3    ORIGIN FOR THE GROUP (A): -11.9056  14.8068  58.7317              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1174 T22:   0.2073                                     
REMARK   3      T33:   0.2558 T12:   0.0224                                     
REMARK   3      T13:  -0.0441 T23:  -0.0178                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.8616 L22:   5.4710                                     
REMARK   3      L33:   8.0947 L12:  -1.1512                                     
REMARK   3      L13:   0.9614 L23:   1.9850                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0271 S12:  -0.1276 S13:   0.0870                       
REMARK   3      S21:  -0.3839 S22:  -0.2110 S23:   0.5543                       
REMARK   3      S31:  -0.4729 S32:  -0.7857 S33:   0.3143                       
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 256:308 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.4495   7.3222  60.5714              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0575 T22:   0.1296                                     
REMARK   3      T33:   0.1716 T12:   0.0193                                     
REMARK   3      T13:   0.0314 T23:   0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2215 L22:   2.7561                                     
REMARK   3      L33:   3.7892 L12:   0.7267                                     
REMARK   3      L13:   0.0796 L23:   1.3792                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0309 S12:  -0.0779 S13:   0.0182                       
REMARK   3      S21:   0.0214 S22:  -0.1297 S23:   0.3101                       
REMARK   3      S31:  -0.0538 S32:  -0.2507 S33:   0.0147                       
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    SELECTION: ( CHAIN C AND RESID 309:321 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.0499  -6.1057  49.5016              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2440 T22:   0.1651                                     
REMARK   3      T33:   0.2398 T12:   0.0265                                     
REMARK   3      T13:   0.0169 T23:  -0.0151                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.9182 L22:   1.1507                                     
REMARK   3      L33:   3.7050 L12:  -1.6432                                     
REMARK   3      L13:  -3.2378 L23:   2.0585                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1686 S12:   0.0415 S13:  -0.4839                       
REMARK   3      S21:  -0.2782 S22:  -0.1167 S23:   0.2571                       
REMARK   3      S31:   0.6896 S32:  -0.0555 S33:   0.3246                       
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    SELECTION: ( CHAIN D AND RESID 172:191 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.1328 -28.3666  50.8786              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3100 T22:   0.1385                                     
REMARK   3      T33:   0.1829 T12:  -0.0227                                     
REMARK   3      T13:  -0.0472 T23:   0.0305                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2149 L22:   6.3804                                     
REMARK   3      L33:   4.7944 L12:  -3.3163                                     
REMARK   3      L13:   0.5930 L23:  -1.5559                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0408 S12:   0.3816 S13:   0.5197                       
REMARK   3      S21:  -0.3008 S22:  -0.1948 S23:  -0.1805                       
REMARK   3      S31:  -0.4818 S32:   0.2273 S33:   0.1725                       
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    SELECTION: ( CHAIN D AND RESID 192:223 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  14.2524 -25.8456  57.0848              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4151 T22:   0.4005                                     
REMARK   3      T33:   0.3592 T12:  -0.1210                                     
REMARK   3      T13:  -0.1031 T23:   0.0916                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7086 L22:   2.4701                                     
REMARK   3      L33:   5.1110 L12:  -1.1865                                     
REMARK   3      L13:   0.9399 L23:  -1.9069                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0798 S12:   0.6475 S13:   0.5150                       
REMARK   3      S21:   0.2564 S22:  -0.4558 S23:  -0.6312                       
REMARK   3      S31:  -0.9967 S32:   0.9647 S33:   0.4923                       
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    SELECTION: ( CHAIN D AND RESID 224:235 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.9626 -46.6298  63.7182              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1578 T22:   0.1654                                     
REMARK   3      T33:   0.2462 T12:   0.0256                                     
REMARK   3      T13:  -0.0363 T23:   0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6174 L22:   3.0082                                     
REMARK   3      L33:   3.7518 L12:   1.9374                                     
REMARK   3      L13:   2.2782 L23:   3.3128                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2564 S12:   0.0075 S13:  -0.3752                       
REMARK   3      S21:   0.3707 S22:   0.0531 S23:  -0.3855                       
REMARK   3      S31:   0.3230 S32:   0.0689 S33:  -0.1718                       
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    SELECTION: ( CHAIN D AND RESID 236:254 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   2.5776 -45.3660  53.1024              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1999 T22:   0.1786                                     
REMARK   3      T33:   0.2024 T12:   0.0170                                     
REMARK   3      T13:  -0.0644 T23:   0.0078                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0194 L22:   5.0200                                     
REMARK   3      L33:   4.2694 L12:  -2.3714                                     
REMARK   3      L13:  -1.2158 L23:   2.2200                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2226 S12:   0.3146 S13:  -0.2779                       
REMARK   3      S21:  -0.5459 S22:  -0.1785 S23:   0.4413                       
REMARK   3      S31:   0.0099 S32:   0.2459 S33:   0.0808                       
REMARK   3   TLS GROUP : 27                                                     
REMARK   3    SELECTION: ( CHAIN D AND RESID 255:308 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.3610 -35.4192  56.2383              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1289 T22:   0.1324                                     
REMARK   3      T33:   0.1417 T12:   0.0092                                     
REMARK   3      T13:  -0.0326 T23:   0.0136                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5496 L22:   4.7186                                     
REMARK   3      L33:   4.6315 L12:  -1.8856                                     
REMARK   3      L13:  -0.2717 L23:   0.4590                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0578 S12:   0.0720 S13:  -0.0382                       
REMARK   3      S21:   0.0094 S22:  -0.1393 S23:   0.1442                       
REMARK   3      S31:  -0.2222 S32:  -0.2230 S33:   0.0412                       
REMARK   3   TLS GROUP : 28                                                     
REMARK   3    SELECTION: ( CHAIN D AND RESID 309:321 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.0535 -20.1318  63.5106              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.8302 T22:   0.1675                                     
REMARK   3      T33:   0.3286 T12:   0.0664                                     
REMARK   3      T13:  -0.0918 T23:   0.0099                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8124 L22:   1.0929                                     
REMARK   3      L33:   1.8969 L12:   1.1573                                     
REMARK   3      L13:  -1.0119 L23:   0.0359                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2262 S12:  -0.2576 S13:   0.4843                       
REMARK   3      S21:   0.7549 S22:  -0.1546 S23:   0.3586                       
REMARK   3      S31:  -1.4194 S32:  -0.0175 S33:   0.1365                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6NE5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-DEC-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000238619.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-OCT-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5-8.0                            
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-G                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97856                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 42920                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 80.0                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : 0.05200                            
REMARK 200  R SYM                      (I) : 0.04400                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 24.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.88                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 70.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.29000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.34000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 5IEZ                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.85                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 3350, MGCL2, BIS-TRIS6.5, PH 7.0,    
REMARK 280  EVAPORATION, TEMPERATURE 291K                                       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       67.97100            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4                                              
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 4                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A   170                                                      
REMARK 465     ALA A   171                                                      
REMARK 465     ASP A   323                                                      
REMARK 465     LEU A   324                                                      
REMARK 465     GLU A   325                                                      
REMARK 465     GLY A   326                                                      
REMARK 465     GLY A   327                                                      
REMARK 465     ILE A   328                                                      
REMARK 465     GLY B   170                                                      
REMARK 465     ALA B   171                                                      
REMARK 465     ASP B   323                                                      
REMARK 465     LEU B   324                                                      
REMARK 465     GLU B   325                                                      
REMARK 465     GLY B   326                                                      
REMARK 465     GLY B   327                                                      
REMARK 465     ILE B   328                                                      
REMARK 465     GLY C   170                                                      
REMARK 465     ALA C   171                                                      
REMARK 465     GLU C   322                                                      
REMARK 465     ASP C   323                                                      
REMARK 465     LEU C   324                                                      
REMARK 465     GLU C   325                                                      
REMARK 465     GLY C   326                                                      
REMARK 465     GLY C   327                                                      
REMARK 465     ILE C   328                                                      
REMARK 465     GLY D   170                                                      
REMARK 465     ALA D   171                                                      
REMARK 465     GLY D   200                                                      
REMARK 465     ARG D   201                                                      
REMARK 465     GLU D   322                                                      
REMARK 465     ASP D   323                                                      
REMARK 465     LEU D   324                                                      
REMARK 465     GLU D   325                                                      
REMARK 465     GLY D   326                                                      
REMARK 465     GLY D   327                                                      
REMARK 465     ILE D   328                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ARG A 187    CZ   NH1  NH2                                       
REMARK 470     LYS A 194    NZ                                                  
REMARK 470     LYS A 197    CD   CE   NZ                                        
REMARK 470     ARG A 222    CZ   NH1  NH2                                       
REMARK 470     LYS A 234    CG   CD   CE   NZ                                   
REMARK 470     GLU A 240    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 244    CG   CD   CE   NZ                                   
REMARK 470     VAL A 321    CG1  CG2                                            
REMARK 470     ARG B 207    CZ   NH1  NH2                                       
REMARK 470     ASP B 218    CG   OD1  OD2                                       
REMARK 470     LYS B 244    CG   CD   CE   NZ                                   
REMARK 470     LYS B 308    CE   NZ                                             
REMARK 470     GLU B 322    CG   CD   OE1  OE2                                  
REMARK 470     ARG C 201    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG C 222    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS C 234    CE   NZ                                             
REMARK 470     LYS C 238    NZ                                                  
REMARK 470     SER D 202    OG                                                  
REMARK 470     LYS D 208    CG   CD   CE   NZ                                   
REMARK 470     ARG D 215    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS D 308    CG   CD   CE   NZ                                   
REMARK 470     VAL D 321    CG1  CG2                                            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    HIS B 320       61.56     28.93                                   
REMARK 500    HIS D 320       62.31     24.90                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH D 599        DISTANCE =  6.76 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue KJP A 400                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue KJP B 400                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue KJP C 400                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue KJP D 400                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6BW2   RELATED DB: PDB                                   
REMARK 900 6BW2 CONTAINS THE SAME PROTEIN COMPLEXED WITH DIFFERENT SMALL        
REMARK 900 MOLECULE                                                             
DBREF  6NE5 A  172   328  UNP    Q07820   MCL1_HUMAN     172    328             
DBREF  6NE5 B  172   328  UNP    Q07820   MCL1_HUMAN     172    328             
DBREF  6NE5 C  172   328  UNP    Q07820   MCL1_HUMAN     172    328             
DBREF  6NE5 D  172   328  UNP    Q07820   MCL1_HUMAN     172    328             
SEQADV 6NE5 GLY A  170  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6NE5 ALA A  171  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6NE5 GLY B  170  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6NE5 ALA B  171  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6NE5 GLY C  170  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6NE5 ALA C  171  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6NE5 GLY D  170  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6NE5 ALA D  171  UNP  Q07820              EXPRESSION TAG                 
SEQRES   1 A  159  GLY ALA ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE          
SEQRES   2 A  159  SER ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP          
SEQRES   3 A  159  THR LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS          
SEQRES   4 A  159  ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN          
SEQRES   5 A  159  ARG ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS          
SEQRES   6 A  159  LEU ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER          
SEQRES   7 A  159  ARG VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN          
SEQRES   8 A  159  TRP GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE          
SEQRES   9 A  159  VAL ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS          
SEQRES  10 A  159  ILE GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL          
SEQRES  11 A  159  ARG THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP          
SEQRES  12 A  159  ASP GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU GLU          
SEQRES  13 A  159  GLY GLY ILE                                                  
SEQRES   1 B  159  GLY ALA ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE          
SEQRES   2 B  159  SER ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP          
SEQRES   3 B  159  THR LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS          
SEQRES   4 B  159  ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN          
SEQRES   5 B  159  ARG ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS          
SEQRES   6 B  159  LEU ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER          
SEQRES   7 B  159  ARG VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN          
SEQRES   8 B  159  TRP GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE          
SEQRES   9 B  159  VAL ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS          
SEQRES  10 B  159  ILE GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL          
SEQRES  11 B  159  ARG THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP          
SEQRES  12 B  159  ASP GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU GLU          
SEQRES  13 B  159  GLY GLY ILE                                                  
SEQRES   1 C  159  GLY ALA ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE          
SEQRES   2 C  159  SER ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP          
SEQRES   3 C  159  THR LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS          
SEQRES   4 C  159  ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN          
SEQRES   5 C  159  ARG ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS          
SEQRES   6 C  159  LEU ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER          
SEQRES   7 C  159  ARG VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN          
SEQRES   8 C  159  TRP GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE          
SEQRES   9 C  159  VAL ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS          
SEQRES  10 C  159  ILE GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL          
SEQRES  11 C  159  ARG THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP          
SEQRES  12 C  159  ASP GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU GLU          
SEQRES  13 C  159  GLY GLY ILE                                                  
SEQRES   1 D  159  GLY ALA ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE          
SEQRES   2 D  159  SER ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP          
SEQRES   3 D  159  THR LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS          
SEQRES   4 D  159  ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN          
SEQRES   5 D  159  ARG ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS          
SEQRES   6 D  159  LEU ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER          
SEQRES   7 D  159  ARG VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN          
SEQRES   8 D  159  TRP GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE          
SEQRES   9 D  159  VAL ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS          
SEQRES  10 D  159  ILE GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL          
SEQRES  11 D  159  ARG THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP          
SEQRES  12 D  159  ASP GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU GLU          
SEQRES  13 D  159  GLY GLY ILE                                                  
HET    KJP  A 400      50                                                       
HET    KJP  B 400      50                                                       
HET    KJP  C 400      50                                                       
HET    KJP  D 400      50                                                       
HETNAM     KJP 3-[(4R)-7-CHLORO-10-[3-(4-CHLORO-3,5-DIMETHYLPHENOXY)            
HETNAM   2 KJP  PROPYL]-4-METHYL-1-OXO-6-(1,3,5-TRIMETHYL-1H-PYRAZOL-           
HETNAM   3 KJP  4-YL)-3,4-DIHYDROPYRAZINO[1,2-A]INDOL-2(1H)-YL]-1-              
HETNAM   4 KJP  METHYL-1H-INDOLE-5-CARBOXYLIC ACID                              
FORMUL   5  KJP    4(C39 H39 CL2 N5 O4)                                         
FORMUL   9  HOH   *423(H2 O)                                                    
HELIX    1 AA1 ASP A  172  GLY A  192  1                                  21    
HELIX    2 AA2 SER A  202  HIS A  224  1                                  23    
HELIX    3 AA3 HIS A  224  ASP A  236  1                                  13    
HELIX    4 AA4 ASN A  239  SER A  245  1                                   7    
HELIX    5 AA5 SER A  245  ASP A  256  1                                  12    
HELIX    6 AA6 ASN A  260  ILE A  281  1                                  22    
HELIX    7 AA7 GLN A  283  SER A  285  5                                   3    
HELIX    8 AA8 CYS A  286  GLN A  309  1                                  24    
HELIX    9 AA9 ARG A  310  PHE A  319  1                                  10    
HELIX   10 AB1 GLU B  173  GLY B  192  1                                  20    
HELIX   11 AB2 SER B  202  HIS B  224  1                                  23    
HELIX   12 AB3 HIS B  224  ASP B  236  1                                  13    
HELIX   13 AB4 ASN B  239  LEU B  246  1                                   8    
HELIX   14 AB5 LEU B  246  ASP B  256  1                                  11    
HELIX   15 AB6 ASN B  260  ILE B  281  1                                  22    
HELIX   16 AB7 GLN B  283  SER B  285  5                                   3    
HELIX   17 AB8 CYS B  286  GLN B  309  1                                  24    
HELIX   18 AB9 ARG B  310  HIS B  320  1                                  11    
HELIX   19 AC1 GLU C  173  GLY C  192  1                                  20    
HELIX   20 AC2 SER C  202  HIS C  224  1                                  23    
HELIX   21 AC3 HIS C  224  ASP C  236  1                                  13    
HELIX   22 AC4 ASN C  239  SER C  245  1                                   7    
HELIX   23 AC5 LEU C  246  ASP C  256  1                                  11    
HELIX   24 AC6 ASN C  260  ILE C  281  1                                  22    
HELIX   25 AC7 GLN C  283  SER C  285  5                                   3    
HELIX   26 AC8 CYS C  286  GLN C  309  1                                  24    
HELIX   27 AC9 ARG C  310  HIS C  320  1                                  11    
HELIX   28 AD1 GLU D  173  GLY D  192  1                                  20    
HELIX   29 AD2 GLY D  203  HIS D  224  1                                  22    
HELIX   30 AD3 HIS D  224  ASP D  236  1                                  13    
HELIX   31 AD4 ASN D  239  SER D  245  1                                   7    
HELIX   32 AD5 LEU D  246  SER D  255  1                                  10    
HELIX   33 AD6 ASN D  260  ILE D  281  1                                  22    
HELIX   34 AD7 GLN D  283  SER D  285  5                                   3    
HELIX   35 AD8 CYS D  286  GLN D  309  1                                  24    
HELIX   36 AD9 ARG D  310  HIS D  320  1                                  11    
SITE     1 AC1 20 HIS A 224  ALA A 227  PHE A 228  MET A 231                    
SITE     2 AC1 20 VAL A 249  MET A 250  VAL A 253  PHE A 254                    
SITE     3 AC1 20 ASP A 256  VAL A 258  ASN A 260  ARG A 263                    
SITE     4 AC1 20 LEU A 267  PHE A 270  GLY A 271  ILE A 294                    
SITE     5 AC1 20 HOH A 509  HOH A 517  HOH A 541  HIS C 320                    
SITE     1 AC2 18 ALA B 227  PHE B 228  MET B 231  LEU B 246                    
SITE     2 AC2 18 MET B 250  VAL B 253  PHE B 254  VAL B 258                    
SITE     3 AC2 18 ASN B 260  GLY B 262  ARG B 263  LEU B 267                    
SITE     4 AC2 18 PHE B 270  GLY B 271  ILE B 294  HOH B 507                    
SITE     5 AC2 18 HOH B 515  HOH B 518                                          
SITE     1 AC3 18 HIS C 224  ALA C 227  PHE C 228  MET C 231                    
SITE     2 AC3 18 MET C 250  VAL C 253  PHE C 254  ASP C 256                    
SITE     3 AC3 18 VAL C 258  ASN C 260  GLY C 262  ARG C 263                    
SITE     4 AC3 18 LEU C 267  PHE C 270  GLY C 271  ILE C 294                    
SITE     5 AC3 18 HOH C 514  HOH C 529                                          
SITE     1 AC4 16 ALA D 227  PHE D 228  MET D 231  LEU D 246                    
SITE     2 AC4 16 MET D 250  VAL D 253  PHE D 254  VAL D 258                    
SITE     3 AC4 16 ASN D 260  GLY D 262  ARG D 263  LEU D 267                    
SITE     4 AC4 16 PHE D 270  GLY D 271  ILE D 294  HOH D 525                    
CRYST1   39.332  135.942   60.051  90.00  95.95  90.00 P 1 21 1      8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.025425  0.000000  0.002649        0.00000                         
SCALE2      0.000000  0.007356  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016743        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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