GenomeNet

Database: PDB
Entry: 4M1S
LinkDB: 4M1S
Original site: 4M1S 
HEADER    SIGNALING PROTEIN/INHIBITOR             04-AUG-13   4M1S              
TITLE     CRYSTAL STRUCTURE OF SMALL MOLECULE VINYLSULFONAMIDE 13 COVALENTLY    
TITLE    2 BOUND TO K-RAS G12C                                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: K-RAS GTPASE;                                              
COMPND   3 CHAIN: A, B, C;                                                      
COMPND   4 FRAGMENT: UNP RESIDUES 1-169;                                        
COMPND   5 SYNONYM: K-RAS 2, KI-RAS, C-K-RAS, C-KI-RAS, GTPASE KRAS, N-         
COMPND   6 TERMINALLY PROCESSED;                                                
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: KRAS, KRAS ISOFORM 2B, KRAS2, RASK2;                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PJEXPRESS411                              
KEYWDS    GTPASE, GDP BOUND, SMALL MOLECULE INHIBITOR, COVALENT BINDER,         
KEYWDS   2 SIGNALING PROTEIN-INHIBITOR COMPLEX                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.M.OSTREM,U.PETERS,M.L.SOS,J.A.WELLS,K.M.SHOKAT                      
REVDAT   3   15-NOV-17 4M1S    1       REMARK                                   
REVDAT   2   18-DEC-13 4M1S    1       JRNL                                     
REVDAT   1   27-NOV-13 4M1S    0                                                
JRNL        AUTH   J.M.OSTREM,U.PETERS,M.L.SOS,J.A.WELLS,K.M.SHOKAT             
JRNL        TITL   K-RAS(G12C) INHIBITORS ALLOSTERICALLY CONTROL GTP AFFINITY   
JRNL        TITL 2 AND EFFECTOR INTERACTIONS.                                   
JRNL        REF    NATURE                        V. 503   548 2013              
JRNL        REFN                   ISSN 0028-0836                               
JRNL        PMID   24256730                                                     
JRNL        DOI    10.1038/NATURE12796                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.55 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX DEV_1402                                      
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) : 1.55                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 21.95                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 66325                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.180                           
REMARK   3   R VALUE            (WORKING SET) : 0.180                           
REMARK   3   FREE R VALUE                     : 0.197                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.020                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2002                            
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 21.9470 -  3.7346    0.95     4488   140  0.1638 0.1755        
REMARK   3     2  3.7346 -  2.9666    1.00     4648   149  0.1715 0.1953        
REMARK   3     3  2.9666 -  2.5923    1.00     4639   144  0.1881 0.2027        
REMARK   3     4  2.5923 -  2.3555    1.00     4610   141  0.1792 0.1921        
REMARK   3     5  2.3555 -  2.1869    1.00     4637   145  0.1734 0.1948        
REMARK   3     6  2.1869 -  2.0580    1.00     4657   144  0.1865 0.1906        
REMARK   3     7  2.0580 -  1.9550    1.00     4581   142  0.1884 0.1791        
REMARK   3     8  1.9550 -  1.8700    1.00     4644   141  0.1979 0.2476        
REMARK   3     9  1.8700 -  1.7980    1.00     4586   151  0.2067 0.2479        
REMARK   3    10  1.7980 -  1.7360    0.99     4590   134  0.2053 0.2581        
REMARK   3    11  1.7360 -  1.6817    1.00     4616   150  0.2191 0.2635        
REMARK   3    12  1.6817 -  1.6337    0.99     4563   147  0.2175 0.2396        
REMARK   3    13  1.6337 -  1.5907    0.99     4590   141  0.2259 0.2291        
REMARK   3    14  1.5907 -  1.5519    0.97     4474   133  0.2362 0.2332        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.20                                          
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)     : 0.150            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.400           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 45.32                          
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      :  0.008           3803                                  
REMARK   3   ANGLE     :  1.153           5155                                  
REMARK   3   CHIRALITY :  0.060            595                                  
REMARK   3   PLANARITY :  0.005            644                                  
REMARK   3   DIHEDRAL  : 17.300           1414                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 18                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 1 THROUGH 25 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  29.2185  17.7224 -12.6355              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1902 T22:   0.3135                                     
REMARK   3      T33:   0.2062 T12:   0.0464                                     
REMARK   3      T13:   0.0399 T23:  -0.0047                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5795 L22:   6.3946                                     
REMARK   3      L33:   3.8946 L12:   0.2838                                     
REMARK   3      L13:   1.9163 L23:  -0.8973                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0650 S12:   0.1926 S13:  -0.1864                       
REMARK   3      S21:  -0.1430 S22:  -0.0253 S23:  -0.5091                       
REMARK   3      S31:   0.2798 S32:   0.5695 S33:   0.0162                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 26 THROUGH 58 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  32.6696  15.2300  -9.1234              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2759 T22:   0.4356                                     
REMARK   3      T33:   0.3358 T12:   0.0633                                     
REMARK   3      T13:   0.0052 T23:   0.0276                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0764 L22:   5.1541                                     
REMARK   3      L33:   3.0948 L12:   0.9526                                     
REMARK   3      L13:   0.8884 L23:   1.2478                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0433 S12:   0.1510 S13:   0.1143                       
REMARK   3      S21:  -0.0987 S22:  -0.0538 S23:  -0.5556                       
REMARK   3      S31:  -0.0276 S32:   0.6239 S33:   0.1393                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 59 THROUGH 83 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  25.7891  15.4271 -22.5724              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5345 T22:   0.3706                                     
REMARK   3      T33:   0.3693 T12:   0.0227                                     
REMARK   3      T13:   0.1489 T23:  -0.0285                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1113 L22:   3.0714                                     
REMARK   3      L33:   3.1483 L12:  -0.5659                                     
REMARK   3      L13:  -0.2095 L23:   1.7928                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1381 S12:   0.4991 S13:   0.0753                       
REMARK   3      S21:  -1.2739 S22:   0.1505 S23:  -0.9890                       
REMARK   3      S31:   0.0697 S32:   0.6393 S33:  -0.2193                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 84 THROUGH 104 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  16.1647  21.5708 -22.2723              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3674 T22:   0.2269                                     
REMARK   3      T33:   0.2610 T12:   0.0195                                     
REMARK   3      T13:  -0.0819 T23:  -0.0635                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0510 L22:   4.4162                                     
REMARK   3      L33:   2.9864 L12:  -1.2173                                     
REMARK   3      L13:  -0.3782 L23:   3.1891                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0753 S12:   0.5234 S13:  -0.3810                       
REMARK   3      S21:  -0.5967 S22:  -0.1063 S23:   0.5462                       
REMARK   3      S31:   0.2812 S32:   0.2071 S33:   0.0305                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 105 THROUGH 126 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  16.6414  23.6676 -12.8408              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1585 T22:   0.1300                                     
REMARK   3      T33:   0.1751 T12:  -0.0023                                     
REMARK   3      T13:  -0.0016 T23:   0.0206                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0317 L22:   4.0641                                     
REMARK   3      L33:   3.4204 L12:  -0.7785                                     
REMARK   3      L13:   0.4268 L23:   0.2212                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1078 S12:   0.0364 S13:  -0.1660                       
REMARK   3      S21:   0.1430 S22:  -0.1272 S23:   0.2371                       
REMARK   3      S31:   0.1708 S32:  -0.0390 S33:   0.0527                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 127 THROUGH 151 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  14.3778  23.2059  -8.7105              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2175 T22:   0.2214                                     
REMARK   3      T33:   0.2269 T12:  -0.0153                                     
REMARK   3      T13:   0.0301 T23:   0.0280                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.6150 L22:   5.2810                                     
REMARK   3      L33:   3.6604 L12:   0.7135                                     
REMARK   3      L13:   3.3722 L23:   1.3849                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0451 S12:  -0.4277 S13:   0.0330                       
REMARK   3      S21:   0.2247 S22:  -0.0245 S23:   0.4505                       
REMARK   3      S31:   0.0400 S32:  -0.2972 S33:   0.0423                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 152 THROUGH 167 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  21.2623  10.5168  -7.0899              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3610 T22:   0.2563                                     
REMARK   3      T33:   0.3411 T12:  -0.0019                                     
REMARK   3      T13:   0.0323 T23:  -0.0094                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.4402 L22:   4.9471                                     
REMARK   3      L33:   5.1211 L12:   3.1930                                     
REMARK   3      L13:   2.6954 L23:   4.8576                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0874 S12:   0.1244 S13:  -0.6703                       
REMARK   3      S21:   0.6913 S22:  -0.1178 S23:   0.6649                       
REMARK   3      S31:   0.9596 S32:  -0.3080 S33:   0.0895                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 1 THROUGH 25 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  13.4864  18.4826  19.0405              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3419 T22:   0.2007                                     
REMARK   3      T33:   0.3702 T12:   0.0233                                     
REMARK   3      T13:   0.0082 T23:  -0.0553                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4555 L22:   4.7316                                     
REMARK   3      L33:   2.6179 L12:  -1.0939                                     
REMARK   3      L13:  -0.2788 L23:  -0.6088                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1514 S12:  -0.5106 S13:   0.8617                       
REMARK   3      S21:   0.2242 S22:   0.1714 S23:   0.3288                       
REMARK   3      S31:  -0.7658 S32:  -0.1702 S33:  -0.1328                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 26 THROUGH 65 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  11.8256  21.3950  18.0771              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5089 T22:   0.2376                                     
REMARK   3      T33:   0.5668 T12:  -0.0275                                     
REMARK   3      T13:   0.0046 T23:  -0.1022                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.4034 L22:   1.3533                                     
REMARK   3      L33:   5.8365 L12:  -2.1112                                     
REMARK   3      L13:   0.8022 L23:  -1.2872                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0995 S12:  -0.3457 S13:   0.4563                       
REMARK   3      S21:   0.2993 S22:   0.1721 S23:   0.1003                       
REMARK   3      S31:  -0.3916 S32:  -0.2627 S33:  -0.2130                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 66 THROUGH 116 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   8.4760   7.3008  14.0959              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2051 T22:   0.1659                                     
REMARK   3      T33:   0.2424 T12:  -0.0013                                     
REMARK   3      T13:  -0.0074 T23:   0.0165                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5841 L22:   4.4504                                     
REMARK   3      L33:   2.1683 L12:  -1.7558                                     
REMARK   3      L13:   1.8074 L23:  -0.9803                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0788 S12:  -0.0110 S13:  -0.0102                       
REMARK   3      S21:  -0.1974 S22:   0.0614 S23:   0.6331                       
REMARK   3      S31:  -0.0110 S32:  -0.2223 S33:  -0.1245                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 117 THROUGH 151 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  24.0893   7.1559  13.3721              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1974 T22:   0.2407                                     
REMARK   3      T33:   0.2329 T12:  -0.0055                                     
REMARK   3      T13:   0.0533 T23:   0.0433                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2562 L22:   4.6625                                     
REMARK   3      L33:   5.9630 L12:   0.4891                                     
REMARK   3      L13:   2.1827 L23:   0.4110                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0127 S12:  -0.0323 S13:   0.1170                       
REMARK   3      S21:  -0.1261 S22:  -0.0275 S23:  -0.4182                       
REMARK   3      S31:  -0.0472 S32:   0.4828 S33:   0.0214                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 152 THROUGH 168 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  14.1987  19.6962   6.4227              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4293 T22:   0.2717                                     
REMARK   3      T33:   0.4223 T12:  -0.0186                                     
REMARK   3      T13:   0.0144 T23:   0.1209                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.6634 L22:   5.8246                                     
REMARK   3      L33:   8.3268 L12:   0.6487                                     
REMARK   3      L13:   2.5781 L23:  -0.7151                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0392 S12:   0.6529 S13:   0.5669                       
REMARK   3      S21:  -0.5481 S22:   0.2050 S23:   0.0731                       
REMARK   3      S31:  -0.4076 S32:  -0.1333 S33:  -0.0607                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 1 THROUGH 25 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.4477  30.6385  42.7253              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4110 T22:   0.6061                                     
REMARK   3      T33:   0.4799 T12:  -0.0158                                     
REMARK   3      T13:  -0.0339 T23:   0.2461                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6561 L22:   3.6596                                     
REMARK   3      L33:   3.0393 L12:  -1.3248                                     
REMARK   3      L13:   0.8018 L23:  -0.2886                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2165 S12:  -1.4272 S13:  -1.0215                       
REMARK   3      S21:   0.7229 S22:   0.0763 S23:  -0.0813                       
REMARK   3      S31:   0.5773 S32:  -0.4883 S33:  -0.3632                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 26 THROUGH 76 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   2.5223  33.4422  47.1824              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5563 T22:   0.8251                                     
REMARK   3      T33:   0.4729 T12:   0.0237                                     
REMARK   3      T13:  -0.0103 T23:   0.1919                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.1105 L22:   5.0696                                     
REMARK   3      L33:   4.2463 L12:  -0.2167                                     
REMARK   3      L13:   0.9584 L23:   0.2305                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1021 S12:  -1.5283 S13:  -0.7084                       
REMARK   3      S21:   0.6455 S22:   0.3291 S23:   0.7310                       
REMARK   3      S31:   0.3883 S32:  -0.0401 S33:  -0.1764                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 77 THROUGH 103 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.0814  40.8747  32.7545              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2143 T22:   0.2415                                     
REMARK   3      T33:   0.1918 T12:   0.0325                                     
REMARK   3      T13:   0.0195 T23:   0.0103                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1474 L22:   6.2809                                     
REMARK   3      L33:   6.6688 L12:   2.1517                                     
REMARK   3      L13:   3.1642 L23:   2.5192                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1612 S12:  -0.4360 S13:   0.1883                       
REMARK   3      S21:  -0.1154 S22:   0.0630 S23:   0.4084                       
REMARK   3      S31:  -0.5729 S32:  -0.2635 S33:   0.1517                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 104 THROUGH 126 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.2190  35.4947  30.5832              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1276 T22:   0.2247                                     
REMARK   3      T33:   0.1666 T12:   0.0054                                     
REMARK   3      T13:   0.0118 T23:   0.0696                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5101 L22:   5.5240                                     
REMARK   3      L33:   8.4905 L12:   0.4259                                     
REMARK   3      L13:   1.8149 L23:   1.5652                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0998 S12:   0.0211 S13:  -0.7628                       
REMARK   3      S21:  -0.1129 S22:   0.3263 S23:  -0.3666                       
REMARK   3      S31:   0.0596 S32:   0.0304 S33:  -0.2898                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 127 THROUGH 143 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   4.4517  39.3885  25.7646              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2275 T22:   0.2973                                     
REMARK   3      T33:   0.2403 T12:  -0.0345                                     
REMARK   3      T13:   0.0443 T23:   0.0229                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3231 L22:   8.7010                                     
REMARK   3      L33:   8.9738 L12:   1.7885                                     
REMARK   3      L13:   2.4863 L23:   1.5363                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3944 S12:   0.7339 S13:  -0.1473                       
REMARK   3      S21:  -0.8762 S22:   0.2766 S23:  -0.4451                       
REMARK   3      S31:  -0.6327 S32:   0.3834 S33:   0.1297                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 144 THROUGH 167 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   8.0583  31.9359  38.2667              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2724 T22:   0.4079                                     
REMARK   3      T33:   0.4297 T12:   0.0724                                     
REMARK   3      T13:  -0.0808 T23:   0.1317                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.9451 L22:   6.8410                                     
REMARK   3      L33:   6.8727 L12:   1.5973                                     
REMARK   3      L13:   1.2218 L23:   3.0144                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1091 S12:  -0.6494 S13:  -0.7764                       
REMARK   3      S21:   0.5257 S22:   0.2852 S23:  -0.3757                       
REMARK   3      S31:   0.4572 S32:   0.7219 S33:  -0.2804                       
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 4M1S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-AUG-13.                  
REMARK 100 THE DEPOSITION ID IS D_1000081357.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-OCT-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.2.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9999                             
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL, SI(111)            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 66360                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.550                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 25.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 3.600                              
REMARK 200  R MERGE                    (I) : 0.03600                            
REMARK 200  R SYM                      (I) : 0.03600                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 28.6440                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.55                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.58                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.39200                            
REMARK 200  R SYM FOR SHELL            (I) : 0.39200                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.949                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER 2.3.0                                          
REMARK 200 STARTING MODEL: PDB ENTRY 3GFT                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.34                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 32% PEG4000, 0.2M NH4CH3COO, 0.1M NA     
REMARK 280  -CITRATE, PH 5.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,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        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       34.24650            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       42.41050            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       34.24650            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       42.41050            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 350  LIES ON A SPECIAL POSITION.                          
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     0                                                      
REMARK 465     GLU A    31                                                      
REMARK 465     TYR A    32                                                      
REMARK 465     ASP A    33                                                      
REMARK 465     PRO A    34                                                      
REMARK 465     THR A    35                                                      
REMARK 465     ILE A    36                                                      
REMARK 465     GLU A   168                                                      
REMARK 465     LYS A   169                                                      
REMARK 465     GLY B     0                                                      
REMARK 465     ASP B    30                                                      
REMARK 465     GLU B    31                                                      
REMARK 465     TYR B    32                                                      
REMARK 465     ASP B    33                                                      
REMARK 465     PRO B    34                                                      
REMARK 465     THR B    35                                                      
REMARK 465     ILE B    36                                                      
REMARK 465     GLU B    37                                                      
REMARK 465     ASP B    38                                                      
REMARK 465     LYS B   169                                                      
REMARK 465     GLY C     0                                                      
REMARK 465     VAL C    29                                                      
REMARK 465     ASP C    30                                                      
REMARK 465     GLU C    31                                                      
REMARK 465     TYR C    32                                                      
REMARK 465     ASP C    33                                                      
REMARK 465     PRO C    34                                                      
REMARK 465     THR C    35                                                      
REMARK 465     ILE C    36                                                      
REMARK 465     GLU C    37                                                      
REMARK 465     ASP C    38                                                      
REMARK 465     GLY C    60                                                      
REMARK 465     GLN C    61                                                      
REMARK 465     GLU C    62                                                      
REMARK 465     GLU C    63                                                      
REMARK 465     TYR C    64                                                      
REMARK 465     SER C    65                                                      
REMARK 465     ALA C    66                                                      
REMARK 465     MET C    67                                                      
REMARK 465     ARG C    68                                                      
REMARK 465     GLU C   168                                                      
REMARK 465     LYS C   169                                                      
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     VAL A  29    CG1  CG2                                            
REMARK 470     ASP A  38    CG   OD1  OD2                                       
REMARK 470     GLN A  61    CG   CD   OE1  NE2                                  
REMARK 470     GLU A  63    CG   CD   OE1  OE2                                  
REMARK 470     TYR A  64    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     SER A  65    OG                                                  
REMARK 470     ARG A  68    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     TYR A  71    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     ASP A 105    CG   OD1  OD2                                       
REMARK 470     GLU B   3    CG   CD   OE1  OE2                                  
REMARK 470     VAL B  29    CG1  CG2                                            
REMARK 470     TYR B  40    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     ARG B  41    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LEU B  52    CG   CD1  CD2                                       
REMARK 470     GLN B  61    CG   CD   OE1  NE2                                  
REMARK 470     GLU B  62    CG   CD   OE1  OE2                                  
REMARK 470     GLU C   3    CG   CD   OE1  OE2                                  
REMARK 470     LYS C   5    CG   CD   CE   NZ                                   
REMARK 470     ASN C  26    CG   OD1  ND2                                       
REMARK 470     ARG C  41    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS C  42    CG   CD   CE   NZ                                   
REMARK 470     GLN C  43    CG   CD   OE1  NE2                                  
REMARK 470     VAL C  45    CG1  CG2                                            
REMARK 470     GLU C  49    CG   CD   OE1  OE2                                  
REMARK 470     TYR C  71    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     GLN C  99    CG   CD   OE1  NE2                                  
REMARK 470     ASP C 105    CG   OD1  OD2                                       
REMARK 470     GLU C 107    CG   CD   OE1  OE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH B   365     O    HOH B   369              2.05            
REMARK 500   OE2  GLU A    37     O    HOH A   343              2.15            
REMARK 500   O    HOH A   358     O    HOH A   361              2.15            
REMARK 500   OE1  GLN B   131     O    HOH B   380              2.18            
REMARK 500   O    GLU B   168     O    HOH B   346              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   HG1  THR A    50     HG1  THR A    50     2655     1.14            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    ASP A 108       79.17   -115.94                                   
REMARK 500    ARG A 149       -1.69     77.48                                   
REMARK 500    TYR B  64       -3.95     74.43                                   
REMARK 500    LYS B 117       35.78     73.77                                   
REMARK 500    LYS C 117       36.08     72.10                                   
REMARK 500    ARG C 149       -4.95     79.92                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDP A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 21K B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDP B 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDP C 201                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4L8G   RELATED DB: PDB                                   
REMARK 900 RELATED MUTANT OF PROTEIN                                            
REMARK 900 RELATED ID: 4LUC   RELATED DB: PDB                                   
REMARK 900 PROTEIN BOUND TO RELATED COMPOUND                                    
REMARK 900 RELATED ID: 4LYF   RELATED DB: PDB                                   
REMARK 900 PROTEIN BOUND TO RELATED COMPOUND                                    
REMARK 900 RELATED ID: 4LYJ   RELATED DB: PDB                                   
REMARK 900 PROTEIN BOUND TO RELATED COMPOUND                                    
REMARK 900 RELATED ID: 4M1O   RELATED DB: PDB                                   
REMARK 900 PROTEIN BOUND TO RELATED COMPOUND                                    
REMARK 900 RELATED ID: 4L9W   RELATED DB: PDB                                   
REMARK 900 MUTANT IN DIFFERENT ISOFORM                                          
REMARK 900 RELATED ID: 4L9S   RELATED DB: PDB                                   
REMARK 900 MUTANT IN DIFFERENT ISOFORM                                          
REMARK 900 RELATED ID: 4LPK   RELATED DB: PDB                                   
REMARK 900 WILD TYPE FORM OF PROTEIN                                            
REMARK 900 RELATED ID: 4LV6   RELATED DB: PDB                                   
REMARK 900 PROTEIN BOUND TO RELATED COMPOUND                                    
REMARK 900 RELATED ID: 4LYH   RELATED DB: PDB                                   
REMARK 900 PROTEIN BOUND TO RELATED COMPOUND                                    
REMARK 900 RELATED ID: 4LRW   RELATED DB: PDB                                   
REMARK 900 COMPOUND FREE PROTEIN                                                
REMARK 900 RELATED ID: 4M1T   RELATED DB: PDB                                   
REMARK 900 RELATED COMPOUND BOUND TO PROTEIN                                    
REMARK 900 RELATED ID: 4M1W   RELATED DB: PDB                                   
REMARK 900 RELATED COMPOUND BOUND TO PROTEIN                                    
REMARK 900 RELATED ID: 4M1Y   RELATED DB: PDB                                   
REMARK 900 RELATED COMPOUND BOUND TO PROTEIN                                    
REMARK 900 RELATED ID: 4M21   RELATED DB: PDB                                   
REMARK 900 RELATED COMPOUND BOUND TO PROTEIN                                    
REMARK 900 RELATED ID: 4M22   RELATED DB: PDB                                   
REMARK 900 RELATED COMPOUND BOUND TO PROTEIN                                    
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THE SEQUENCE IN THE STRUCTRUE REPRESENTS ISOFORM 2B OF GTPASE KRAS.  
REMARK 999 THIS ISOFORM DIFFERS FROM THE CANONICAL SEQUENCE AS FOLLOW: 151-153  
REMARK 999 (RVE TO GVD) AND 165-169 (QYRLK TO KHKEK)                            
DBREF  4M1S A    1   169  UNP    P01116   RASK_HUMAN       1    169             
DBREF  4M1S B    1   169  UNP    P01116   RASK_HUMAN       1    169             
DBREF  4M1S C    1   169  UNP    P01116   RASK_HUMAN       1    169             
SEQADV 4M1S GLY A    0  UNP  P01116              EXPRESSION TAG                 
SEQADV 4M1S CYS A   12  UNP  P01116    GLY    12 VARIANT                        
SEQADV 4M1S SER A   51  UNP  P01116    CYS    51 ENGINEERED MUTATION            
SEQADV 4M1S LEU A   80  UNP  P01116    CYS    80 ENGINEERED MUTATION            
SEQADV 4M1S SER A  118  UNP  P01116    CYS   118 ENGINEERED MUTATION            
SEQADV 4M1S GLY A  151  UNP  P01116    ARG   151 SEE REMARK 999                 
SEQADV 4M1S ASP A  153  UNP  P01116    GLU   153 SEE REMARK 999                 
SEQADV 4M1S LYS A  165  UNP  P01116    GLN   165 SEE REMARK 999                 
SEQADV 4M1S HIS A  166  UNP  P01116    TYR   166 SEE REMARK 999                 
SEQADV 4M1S LYS A  167  UNP  P01116    ARG   167 SEE REMARK 999                 
SEQADV 4M1S GLU A  168  UNP  P01116    LEU   168 SEE REMARK 999                 
SEQADV 4M1S GLY B    0  UNP  P01116              EXPRESSION TAG                 
SEQADV 4M1S CYS B   12  UNP  P01116    GLY    12 VARIANT                        
SEQADV 4M1S SER B   51  UNP  P01116    CYS    51 ENGINEERED MUTATION            
SEQADV 4M1S LEU B   80  UNP  P01116    CYS    80 ENGINEERED MUTATION            
SEQADV 4M1S SER B  118  UNP  P01116    CYS   118 ENGINEERED MUTATION            
SEQADV 4M1S GLY B  151  UNP  P01116    ARG   151 SEE REMARK 999                 
SEQADV 4M1S ASP B  153  UNP  P01116    GLU   153 SEE REMARK 999                 
SEQADV 4M1S LYS B  165  UNP  P01116    GLN   165 SEE REMARK 999                 
SEQADV 4M1S HIS B  166  UNP  P01116    TYR   166 SEE REMARK 999                 
SEQADV 4M1S LYS B  167  UNP  P01116    ARG   167 SEE REMARK 999                 
SEQADV 4M1S GLU B  168  UNP  P01116    LEU   168 SEE REMARK 999                 
SEQADV 4M1S GLY C    0  UNP  P01116              EXPRESSION TAG                 
SEQADV 4M1S CYS C   12  UNP  P01116    GLY    12 VARIANT                        
SEQADV 4M1S SER C   51  UNP  P01116    CYS    51 ENGINEERED MUTATION            
SEQADV 4M1S LEU C   80  UNP  P01116    CYS    80 ENGINEERED MUTATION            
SEQADV 4M1S SER C  118  UNP  P01116    CYS   118 ENGINEERED MUTATION            
SEQADV 4M1S GLY C  151  UNP  P01116    ARG   151 SEE REMARK 999                 
SEQADV 4M1S ASP C  153  UNP  P01116    GLU   153 SEE REMARK 999                 
SEQADV 4M1S LYS C  165  UNP  P01116    GLN   165 SEE REMARK 999                 
SEQADV 4M1S HIS C  166  UNP  P01116    TYR   166 SEE REMARK 999                 
SEQADV 4M1S LYS C  167  UNP  P01116    ARG   167 SEE REMARK 999                 
SEQADV 4M1S GLU C  168  UNP  P01116    LEU   168 SEE REMARK 999                 
SEQRES   1 A  170  GLY MET THR GLU TYR LYS LEU VAL VAL VAL GLY ALA CYS          
SEQRES   2 A  170  GLY VAL GLY LYS SER ALA LEU THR ILE GLN LEU ILE GLN          
SEQRES   3 A  170  ASN HIS PHE VAL ASP GLU TYR ASP PRO THR ILE GLU ASP          
SEQRES   4 A  170  SER TYR ARG LYS GLN VAL VAL ILE ASP GLY GLU THR SER          
SEQRES   5 A  170  LEU LEU ASP ILE LEU ASP THR ALA GLY GLN GLU GLU TYR          
SEQRES   6 A  170  SER ALA MET ARG ASP GLN TYR MET ARG THR GLY GLU GLY          
SEQRES   7 A  170  PHE LEU LEU VAL PHE ALA ILE ASN ASN THR LYS SER PHE          
SEQRES   8 A  170  GLU ASP ILE HIS HIS TYR ARG GLU GLN ILE LYS ARG VAL          
SEQRES   9 A  170  LYS ASP SER GLU ASP VAL PRO MET VAL LEU VAL GLY ASN          
SEQRES  10 A  170  LYS SER ASP LEU PRO SER ARG THR VAL ASP THR LYS GLN          
SEQRES  11 A  170  ALA GLN ASP LEU ALA ARG SER TYR GLY ILE PRO PHE ILE          
SEQRES  12 A  170  GLU THR SER ALA LYS THR ARG GLN GLY VAL ASP ASP ALA          
SEQRES  13 A  170  PHE TYR THR LEU VAL ARG GLU ILE ARG LYS HIS LYS GLU          
SEQRES  14 A  170  LYS                                                          
SEQRES   1 B  170  GLY MET THR GLU TYR LYS LEU VAL VAL VAL GLY ALA CYS          
SEQRES   2 B  170  GLY VAL GLY LYS SER ALA LEU THR ILE GLN LEU ILE GLN          
SEQRES   3 B  170  ASN HIS PHE VAL ASP GLU TYR ASP PRO THR ILE GLU ASP          
SEQRES   4 B  170  SER TYR ARG LYS GLN VAL VAL ILE ASP GLY GLU THR SER          
SEQRES   5 B  170  LEU LEU ASP ILE LEU ASP THR ALA GLY GLN GLU GLU TYR          
SEQRES   6 B  170  SER ALA MET ARG ASP GLN TYR MET ARG THR GLY GLU GLY          
SEQRES   7 B  170  PHE LEU LEU VAL PHE ALA ILE ASN ASN THR LYS SER PHE          
SEQRES   8 B  170  GLU ASP ILE HIS HIS TYR ARG GLU GLN ILE LYS ARG VAL          
SEQRES   9 B  170  LYS ASP SER GLU ASP VAL PRO MET VAL LEU VAL GLY ASN          
SEQRES  10 B  170  LYS SER ASP LEU PRO SER ARG THR VAL ASP THR LYS GLN          
SEQRES  11 B  170  ALA GLN ASP LEU ALA ARG SER TYR GLY ILE PRO PHE ILE          
SEQRES  12 B  170  GLU THR SER ALA LYS THR ARG GLN GLY VAL ASP ASP ALA          
SEQRES  13 B  170  PHE TYR THR LEU VAL ARG GLU ILE ARG LYS HIS LYS GLU          
SEQRES  14 B  170  LYS                                                          
SEQRES   1 C  170  GLY MET THR GLU TYR LYS LEU VAL VAL VAL GLY ALA CYS          
SEQRES   2 C  170  GLY VAL GLY LYS SER ALA LEU THR ILE GLN LEU ILE GLN          
SEQRES   3 C  170  ASN HIS PHE VAL ASP GLU TYR ASP PRO THR ILE GLU ASP          
SEQRES   4 C  170  SER TYR ARG LYS GLN VAL VAL ILE ASP GLY GLU THR SER          
SEQRES   5 C  170  LEU LEU ASP ILE LEU ASP THR ALA GLY GLN GLU GLU TYR          
SEQRES   6 C  170  SER ALA MET ARG ASP GLN TYR MET ARG THR GLY GLU GLY          
SEQRES   7 C  170  PHE LEU LEU VAL PHE ALA ILE ASN ASN THR LYS SER PHE          
SEQRES   8 C  170  GLU ASP ILE HIS HIS TYR ARG GLU GLN ILE LYS ARG VAL          
SEQRES   9 C  170  LYS ASP SER GLU ASP VAL PRO MET VAL LEU VAL GLY ASN          
SEQRES  10 C  170  LYS SER ASP LEU PRO SER ARG THR VAL ASP THR LYS GLN          
SEQRES  11 C  170  ALA GLN ASP LEU ALA ARG SER TYR GLY ILE PRO PHE ILE          
SEQRES  12 C  170  GLU THR SER ALA LYS THR ARG GLN GLY VAL ASP ASP ALA          
SEQRES  13 C  170  PHE TYR THR LEU VAL ARG GLU ILE ARG LYS HIS LYS GLU          
SEQRES  14 C  170  LYS                                                          
HET    GDP  A 201      40                                                       
HET    21K  B 201      44                                                       
HET    GDP  B 202      40                                                       
HET    GDP  C 201      40                                                       
HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE                                         
HETNAM     21K N-{1-[N-(2,4-DICHLOROPHENYL)GLYCYL]PIPERIDIN-4-                  
HETNAM   2 21K  YL}ETHANESULFONAMIDE                                            
FORMUL   4  GDP    3(C10 H15 N5 O11 P2)                                         
FORMUL   5  21K    C15 H21 CL2 N3 O3 S                                          
FORMUL   8  HOH   *201(H2 O)                                                    
HELIX    1   1 GLY A   15  ASN A   26  1                                  12    
HELIX    2   2 TYR A   64  GLY A   75  1                                  12    
HELIX    3   3 ASN A   86  ASP A   92  1                                   7    
HELIX    4   4 ASP A   92  ASP A  105  1                                  14    
HELIX    5   5 ASP A  126  GLY A  138  1                                  13    
HELIX    6   6 GLY A  151  LYS A  167  1                                  17    
HELIX    7   7 GLY B   15  ASN B   26  1                                  12    
HELIX    8   8 SER B   65  GLY B   75  1                                  11    
HELIX    9   9 ASN B   86  ASP B   92  1                                   7    
HELIX   10  10 ASP B   92  LYS B  104  1                                  13    
HELIX   11  11 ASP B  126  GLY B  138  1                                  13    
HELIX   12  12 GLY B  151  GLU B  168  1                                  18    
HELIX   13  13 GLY C   15  ASN C   26  1                                  12    
HELIX   14  14 GLN C   70  GLY C   75  1                                   6    
HELIX   15  15 ASN C   86  ASP C   92  1                                   7    
HELIX   16  16 ASP C   92  LYS C  104  1                                  13    
HELIX   17  17 ASP C  126  GLY C  138  1                                  13    
HELIX   18  18 GLY C  151  LYS C  167  1                                  17    
SHEET    1   A 6 SER A  39  ILE A  46  0                                        
SHEET    2   A 6 GLU A  49  THR A  58 -1  O  LEU A  53   N  LYS A  42           
SHEET    3   A 6 THR A   2  VAL A   9  1  N  VAL A   8   O  LEU A  56           
SHEET    4   A 6 GLY A  77  ALA A  83  1  O  VAL A  81   N  VAL A   9           
SHEET    5   A 6 MET A 111  ASN A 116  1  O  ASN A 116   N  PHE A  82           
SHEET    6   A 6 PHE A 141  GLU A 143  1  O  ILE A 142   N  LEU A 113           
SHEET    1   B 6 ARG B  41  ILE B  46  0                                        
SHEET    2   B 6 GLU B  49  ILE B  55 -1  O  LEU B  53   N  LYS B  42           
SHEET    3   B 6 THR B   2  GLY B  10  1  N  TYR B   4   O  LEU B  52           
SHEET    4   B 6 GLY B  77  ALA B  83  1  O  LEU B  79   N  VAL B   9           
SHEET    5   B 6 MET B 111  ASN B 116  1  O  ASN B 116   N  PHE B  82           
SHEET    6   B 6 PHE B 141  GLU B 143  1  O  ILE B 142   N  LEU B 113           
SHEET    1   C 6 TYR C  40  ILE C  46  0                                        
SHEET    2   C 6 GLU C  49  ASP C  57 -1  O  ILE C  55   N  TYR C  40           
SHEET    3   C 6 THR C   2  VAL C   9  1  N  TYR C   4   O  ASP C  54           
SHEET    4   C 6 GLY C  77  ALA C  83  1  O  VAL C  81   N  VAL C   9           
SHEET    5   C 6 MET C 111  ASN C 116  1  O  ASN C 116   N  PHE C  82           
SHEET    6   C 6 PHE C 141  GLU C 143  1  O  ILE C 142   N  LEU C 113           
LINK         SG  CYS B  12                 C23 21K B 201     1555   1555  1.83  
SITE     1 AC1 21 GLY A  13  VAL A  14  GLY A  15  LYS A  16                    
SITE     2 AC1 21 SER A  17  ALA A  18  PHE A  28  ASP A  30                    
SITE     3 AC1 21 ASN A 116  LYS A 117  ASP A 119  LEU A 120                    
SITE     4 AC1 21 SER A 145  ALA A 146  LYS A 147  HOH A 315                    
SITE     5 AC1 21 HOH A 320  HOH A 322  HOH A 325  HOH A 335                    
SITE     6 AC1 21 HOH A 366                                                     
SITE     1 AC2  9 VAL B   9  GLY B  10  CYS B  12  GLN B  61                    
SITE     2 AC2  9 ARG B  68  TYR B  96  HOH B 348  GLN C  70                    
SITE     3 AC2  9 ARG C  73                                                     
SITE     1 AC3 19 GLY B  13  VAL B  14  GLY B  15  LYS B  16                    
SITE     2 AC3 19 SER B  17  ALA B  18  PHE B  28  ASN B 116                    
SITE     3 AC3 19 LYS B 117  ASP B 119  LEU B 120  SER B 145                    
SITE     4 AC3 19 ALA B 146  LYS B 147  HOH B 314  HOH B 321                    
SITE     5 AC3 19 HOH B 327  HOH B 344  HOH B 351                               
SITE     1 AC4 17 GLY C  13  VAL C  14  GLY C  15  LYS C  16                    
SITE     2 AC4 17 SER C  17  ALA C  18  PHE C  28  ALA C  59                    
SITE     3 AC4 17 ASN C 116  LYS C 117  ASP C 119  SER C 145                    
SITE     4 AC4 17 ALA C 146  LYS C 147  HOH C 321  HOH C 323                    
SITE     5 AC4 17 HOH C 331                                                     
CRYST1   68.493   84.821   86.778  90.00 110.93  90.00 C 1 2 1      12          
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      0.014600  0.000000  0.005585        0.00000                         
SCALE2      0.000000  0.011790  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012338        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system