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Database: PDB
Entry: 4WNO
LinkDB: 4WNO
Original site: 4WNO 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       14-OCT-14   4WNO              
TITLE     STRUCTURE OF ULK1 BOUND TO AN INHIBITOR                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE ULK1;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 1-283;                                        
COMPND   5 SYNONYM: AUTOPHAGY-RELATED PROTEIN 1 HOMOLOG,HATG1,UNC-51-LIKE KINASE
COMPND   6 1;                                                                   
COMPND   7 EC: 2.7.11.1;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: ULK1, KIAA0722;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    KINASE, AUTOPHAGY, INHIBITOR, TRANSFERASE-TRANSFERASE INHIBITOR       
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.B.LAZARUS,C.J.NOVOTNY,K.M.SHOKAT                                    
REVDAT   3   22-NOV-17 4WNO    1       SOURCE REMARK                            
REVDAT   2   28-JAN-15 4WNO    1       JRNL                                     
REVDAT   1   14-JAN-15 4WNO    0                                                
JRNL        AUTH   M.B.LAZARUS,C.J.NOVOTNY,K.M.SHOKAT                           
JRNL        TITL   STRUCTURE OF THE HUMAN AUTOPHAGY INITIATING KINASE ULK1 IN   
JRNL        TITL 2 COMPLEX WITH POTENT INHIBITORS.                              
JRNL        REF    ACS CHEM.BIOL.                V.  10   257 2015              
JRNL        REFN                   ESSN 1554-8937                               
JRNL        PMID   25551253                                                     
JRNL        DOI    10.1021/CB500835Z                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.56 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.9_1692)                     
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) : 1.56                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 57.90                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 38221                          
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) : 0.178                           
REMARK   3   FREE R VALUE                     : 0.208                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.080                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1941                            
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 57.9434 -  3.7596    1.00     2839   135  0.1642 0.1793        
REMARK   3     2  3.7596 -  2.9841    1.00     2648   156  0.1686 0.1949        
REMARK   3     3  2.9841 -  2.6069    1.00     2629   143  0.1952 0.2300        
REMARK   3     4  2.6069 -  2.3686    1.00     2585   143  0.1758 0.2333        
REMARK   3     5  2.3686 -  2.1988    1.00     2559   170  0.1764 0.1986        
REMARK   3     6  2.1988 -  2.0691    1.00     2592   127  0.1668 0.1959        
REMARK   3     7  2.0691 -  1.9655    1.00     2555   133  0.1733 0.1948        
REMARK   3     8  1.9655 -  1.8799    1.00     2553   166  0.1735 0.2032        
REMARK   3     9  1.8799 -  1.8076    1.00     2542   137  0.1817 0.2089        
REMARK   3    10  1.8076 -  1.7452    1.00     2570   124  0.1937 0.2150        
REMARK   3    11  1.7452 -  1.6906    1.00     2568   123  0.1990 0.2345        
REMARK   3    12  1.6906 -  1.6423    1.00     2536   146  0.1990 0.2249        
REMARK   3    13  1.6423 -  1.5991    1.00     2541   117  0.2174 0.2604        
REMARK   3    14  1.5991 -  1.5600    1.00     2563   121  0.2371 0.2944        
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)     : 0.140            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.350           
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      :  0.007           2301                                  
REMARK   3   ANGLE     :  1.235           3105                                  
REMARK   3   CHIRALITY :  0.045            339                                  
REMARK   3   PLANARITY :  0.006            396                                  
REMARK   3   DIHEDRAL  : 13.397            866                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 10                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 8:22)                               
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.6103 -51.0223  -8.2042              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1979 T22:   0.2430                                     
REMARK   3      T33:   0.2714 T12:   0.0191                                     
REMARK   3      T13:  -0.0359 T23:   0.0290                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.1569 L22:   5.0120                                     
REMARK   3      L33:   5.9550 L12:   3.3999                                     
REMARK   3      L13:  -1.4473 L23:  -3.0944                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2552 S12:  -0.4946 S13:  -0.6378                       
REMARK   3      S21:   0.3995 S22:  -0.4321 S23:  -0.9218                       
REMARK   3      S31:   0.1872 S32:   0.8890 S33:   0.1427                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 23:49)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.8910 -46.6663  -9.8568              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1302 T22:   0.1750                                     
REMARK   3      T33:   0.1289 T12:   0.0346                                     
REMARK   3      T13:   0.0163 T23:   0.0578                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3929 L22:   5.7251                                     
REMARK   3      L33:   5.6455 L12:   0.2314                                     
REMARK   3      L13:   0.0169 L23:   2.4036                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1092 S12:  -0.0745 S13:  -0.1082                       
REMARK   3      S21:  -0.0738 S22:  -0.0502 S23:  -0.3894                       
REMARK   3      S31:   0.2225 S32:   0.6314 S33:  -0.0440                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 50:76)                              
REMARK   3    ORIGIN FOR THE GROUP (A): -15.9016 -39.5680  -6.9860              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1314 T22:   0.0729                                     
REMARK   3      T33:   0.1283 T12:   0.0115                                     
REMARK   3      T13:   0.0252 T23:   0.0114                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2004 L22:   1.8754                                     
REMARK   3      L33:   9.2500 L12:   0.0785                                     
REMARK   3      L13:   2.3074 L23:   0.7596                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0671 S12:  -0.2620 S13:  -0.0302                       
REMARK   3      S21:   0.2844 S22:  -0.0676 S23:   0.0375                       
REMARK   3      S31:  -0.0462 S32:  -0.2451 S33:   0.1697                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 77:106)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.2702 -42.0609 -12.6522              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0873 T22:   0.0937                                     
REMARK   3      T33:   0.0884 T12:   0.0189                                     
REMARK   3      T13:   0.0110 T23:  -0.0006                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0718 L22:   1.5201                                     
REMARK   3      L33:   1.6045 L12:   1.0922                                     
REMARK   3      L13:  -0.9027 L23:  -1.2206                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0084 S12:  -0.1244 S13:   0.0002                       
REMARK   3      S21:   0.0969 S22:  -0.0578 S23:  -0.0671                       
REMARK   3      S31:   0.0571 S32:   0.0945 S33:   0.0466                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 107:125)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -12.0674 -29.0989 -30.1656              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1017 T22:   0.0569                                     
REMARK   3      T33:   0.0756 T12:   0.0291                                     
REMARK   3      T13:   0.0083 T23:   0.0002                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.6302 L22:   2.9204                                     
REMARK   3      L33:   3.3288 L12:   2.2936                                     
REMARK   3      L13:  -3.6414 L23:  -2.0905                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0712 S12:   0.1358 S13:  -0.0107                       
REMARK   3      S21:  -0.0939 S22:  -0.0004 S23:  -0.0818                       
REMARK   3      S31:   0.0294 S32:  -0.0247 S33:  -0.0588                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 126:160)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -14.2430 -35.6775 -22.0367              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1075 T22:   0.0644                                     
REMARK   3      T33:   0.0895 T12:  -0.0042                                     
REMARK   3      T13:   0.0171 T23:   0.0183                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4440 L22:   1.9680                                     
REMARK   3      L33:   2.2172 L12:  -1.2224                                     
REMARK   3      L13:  -1.4697 L23:   1.3085                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1610 S12:   0.2064 S13:   0.0179                       
REMARK   3      S21:  -0.2432 S22:  -0.0278 S23:  -0.1681                       
REMARK   3      S31:  -0.1694 S32:   0.0768 S33:  -0.1172                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 161:217)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -19.3487 -24.1397 -12.2699              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0973 T22:   0.0798                                     
REMARK   3      T33:   0.0890 T12:  -0.0023                                     
REMARK   3      T13:  -0.0102 T23:  -0.0185                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8425 L22:   0.9340                                     
REMARK   3      L33:   2.0764 L12:  -0.0853                                     
REMARK   3      L13:  -1.4854 L23:  -0.3092                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1473 S12:  -0.0818 S13:   0.1847                       
REMARK   3      S21:   0.0672 S22:  -0.0738 S23:  -0.0476                       
REMARK   3      S31:  -0.2129 S32:   0.0599 S33:  -0.0660                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 218:225)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.5177 -13.8370 -16.2484              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3985 T22:   0.6649                                     
REMARK   3      T33:   0.4013 T12:  -0.0398                                     
REMARK   3      T13:  -0.0275 T23:  -0.1290                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0269 L22:   0.2686                                     
REMARK   3      L33:   8.7755 L12:   0.0878                                     
REMARK   3      L13:   0.4985 L23:   1.5342                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0103 S12:  -1.0973 S13:   1.0349                       
REMARK   3      S21:   0.8148 S22:   0.0557 S23:  -0.6990                       
REMARK   3      S31:  -0.4728 S32:   1.8073 S33:  -0.0511                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 226:241)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -13.9551  -8.7823 -11.7923              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4084 T22:   0.2655                                     
REMARK   3      T33:   0.5357 T12:  -0.1152                                     
REMARK   3      T13:   0.1004 T23:  -0.0877                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0048 L22:   7.5125                                     
REMARK   3      L33:   9.7400 L12:  -1.8887                                     
REMARK   3      L13:   0.4267 L23:   0.6272                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0888 S12:  -0.5895 S13:   1.0357                       
REMARK   3      S21:   0.6643 S22:  -0.1696 S23:  -0.2745                       
REMARK   3      S31:  -1.0637 S32:   0.0235 S33:   0.0596                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 242:280)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -21.1476 -18.8960 -26.9369              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1079 T22:   0.0733                                     
REMARK   3      T33:   0.1271 T12:   0.0436                                     
REMARK   3      T13:   0.0103 T23:   0.0294                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5099 L22:   2.8969                                     
REMARK   3      L33:   4.4485 L12:   1.6104                                     
REMARK   3      L13:  -1.1027 L23:  -1.4051                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0039 S12:   0.0156 S13:   0.1187                       
REMARK   3      S21:   0.0067 S22:   0.0547 S23:   0.1513                       
REMARK   3      S31:   0.0025 S32:  -0.2723 S33:  -0.0449                       
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 4WNO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-OCT-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000204144.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-AUG-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
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) : 0.99995                            
REMARK 200  MONOCHROMATOR                  : 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 : IMOSFLM                            
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38276                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.560                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 58.110                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 7.000                              
REMARK 200  R MERGE                    (I) : 0.07000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.56                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.59                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.50000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 4B6L                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.64                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.00                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.55 M SODIUM MALONATE PH 7.0, 0.35 M    
REMARK 280  SODIUM MALONATE PH 5.0, VAPOR DIFFUSION, HANGING DROP,              
REMARK 280  TEMPERATURE 298K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 42 21 2                        
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   -Y+1/2,X+1/2,Z+1/2                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/2                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-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  0.000000 -1.000000  0.000000       33.39000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       33.39000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       58.11500            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       33.39000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       33.39000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       58.11500            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       33.39000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       33.39000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       58.11500            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       33.39000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       33.39000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       58.11500            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
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 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 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 576  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    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     SER A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     GLU A     2                                                      
REMARK 465     PRO A     3                                                      
REMARK 465     GLY A     4                                                      
REMARK 465     ARG A     5                                                      
REMARK 465     GLY A     6                                                      
REMARK 465     GLY A     7                                                      
REMARK 465     SER A   281                                                      
REMARK 465     PRO A   282                                                      
REMARK 465     SER A   283                                                      
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 A   624     O    HOH A   659              2.05            
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    THR A 109      163.47     75.85                                   
REMARK 500    ARG A 137       -2.07     80.06                                   
REMARK 500    ASP A 165       74.60     64.81                                   
REMARK 500    ASP A 199     -153.67   -135.19                                   
REMARK 500    LEU A 259       39.51    -95.13                                   
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 3RF A 401                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4WNP   RELATED DB: PDB                                   
DBREF  4WNO A    1   283  UNP    O75385   ULK1_HUMAN       1    283             
SEQADV 4WNO GLY A   -3  UNP  O75385              EXPRESSION TAG                 
SEQADV 4WNO GLY A   -2  UNP  O75385              EXPRESSION TAG                 
SEQADV 4WNO GLY A   -1  UNP  O75385              EXPRESSION TAG                 
SEQADV 4WNO SER A    0  UNP  O75385              EXPRESSION TAG                 
SEQADV 4WNO ALA A   37  UNP  O75385    GLU    37 ENGINEERED MUTATION            
SEQADV 4WNO ALA A   38  UNP  O75385    LYS    38 ENGINEERED MUTATION            
SEQRES   1 A  287  GLY GLY GLY SER MET GLU PRO GLY ARG GLY GLY THR GLU          
SEQRES   2 A  287  THR VAL GLY LYS PHE GLU PHE SER ARG LYS ASP LEU ILE          
SEQRES   3 A  287  GLY HIS GLY ALA PHE ALA VAL VAL PHE LYS GLY ARG HIS          
SEQRES   4 A  287  ARG ALA ALA HIS ASP LEU GLU VAL ALA VAL LYS CYS ILE          
SEQRES   5 A  287  ASN LYS LYS ASN LEU ALA LYS SER GLN THR LEU LEU GLY          
SEQRES   6 A  287  LYS GLU ILE LYS ILE LEU LYS GLU LEU LYS HIS GLU ASN          
SEQRES   7 A  287  ILE VAL ALA LEU TYR ASP PHE GLN GLU MET ALA ASN SER          
SEQRES   8 A  287  VAL TYR LEU VAL MET GLU TYR CYS ASN GLY GLY ASP LEU          
SEQRES   9 A  287  ALA ASP TYR LEU HIS ALA MET ARG THR LEU SER GLU ASP          
SEQRES  10 A  287  THR ILE ARG LEU PHE LEU GLN GLN ILE ALA GLY ALA MET          
SEQRES  11 A  287  ARG LEU LEU HIS SER LYS GLY ILE ILE HIS ARG ASP LEU          
SEQRES  12 A  287  LYS PRO GLN ASN ILE LEU LEU SER ASN PRO ALA GLY ARG          
SEQRES  13 A  287  ARG ALA ASN PRO ASN SER ILE ARG VAL LYS ILE ALA ASP          
SEQRES  14 A  287  PHE GLY PHE ALA ARG TYR LEU GLN SER ASN MET MET ALA          
SEQRES  15 A  287  ALA TPO LEU CYS GLY SER PRO MET TYR MET ALA PRO GLU          
SEQRES  16 A  287  VAL ILE MET SER GLN HIS TYR ASP GLY LYS ALA ASP LEU          
SEQRES  17 A  287  TRP SER ILE GLY THR ILE VAL TYR GLN CYS LEU THR GLY          
SEQRES  18 A  287  LYS ALA PRO PHE GLN ALA SER SER PRO GLN ASP LEU ARG          
SEQRES  19 A  287  LEU PHE TYR GLU LYS ASN LYS THR LEU VAL PRO THR ILE          
SEQRES  20 A  287  PRO ARG GLU THR SER ALA PRO LEU ARG GLN LEU LEU LEU          
SEQRES  21 A  287  ALA LEU LEU GLN ARG ASN HIS LYS ASP ARG MET ASP PHE          
SEQRES  22 A  287  ASP GLU PHE PHE HIS HIS PRO PHE LEU ASP ALA SER PRO          
SEQRES  23 A  287  SER                                                          
MODRES 4WNO TPO A  180  THR  MODIFIED RESIDUE                                   
HET    TPO  A 180      11                                                       
HET    3RF  A 401      46                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     3RF N~2~-(4-AMINOPHENYL)-N~4~-(5-CYCLOPROPYL-1H-PYRAZOL-3-           
HETNAM   2 3RF  YL)QUINAZOLINE-2,4-DIAMINE                                      
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   2  3RF    C20 H19 N7                                                   
FORMUL   3  HOH   *161(H2 O)                                                    
HELIX    1 AA1 ASN A   49  LYS A   51  5                                   3    
HELIX    2 AA2 ASN A   52  LYS A   68  1                                  17    
HELIX    3 AA3 ASP A   99  MET A  107  1                                   9    
HELIX    4 AA4 SER A  111  GLY A  133  1                                  23    
HELIX    5 AA5 LYS A  140  GLN A  142  5                                   3    
HELIX    6 AA6 ASN A  155  ILE A  159  5                                   5    
HELIX    7 AA7 ALA A  189  MET A  194  1                                   6    
HELIX    8 AA8 GLY A  200  GLY A  217  1                                  18    
HELIX    9 AA9 SER A  225  ASN A  236  1                                  12    
HELIX   10 AB1 SER A  248  LEU A  259  1                                  12    
HELIX   11 AB2 ASP A  268  HIS A  274  1                                   7    
HELIX   12 AB3 HIS A  275  ASP A  279  5                                   5    
SHEET    1 AA1 6 GLU A   9  VAL A  11  0                                        
SHEET    2 AA1 6 PHE A  14  HIS A  24 -1  O  PHE A  16   N  GLU A   9           
SHEET    3 AA1 6 VAL A  29  HIS A  35 -1  O  VAL A  30   N  GLY A  23           
SHEET    4 AA1 6 GLU A  42  CYS A  47 -1  O  VAL A  45   N  PHE A  31           
SHEET    5 AA1 6 VAL A  88  GLU A  93 -1  O  MET A  92   N  ALA A  44           
SHEET    6 AA1 6 LEU A  78  GLU A  83 -1  N  ASP A  80   O  VAL A  91           
SHEET    1 AA2 2 ILE A 134  ILE A 135  0                                        
SHEET    2 AA2 2 ARG A 170  TYR A 171 -1  O  ARG A 170   N  ILE A 135           
SHEET    1 AA3 2 ILE A 144  SER A 147  0                                        
SHEET    2 AA3 2 ARG A 160  ILE A 163 -1  O  LYS A 162   N  LEU A 145           
LINK         C   ALA A 179                 N   TPO A 180     1555   1555  1.42  
LINK         C   TPO A 180                 N   LEU A 181     1555   1555  1.42  
CISPEP   1 ASP A  279    ALA A  280          0         9.59                     
SITE     1 AC1 13 ILE A  22  VAL A  30  ALA A  44  GLU A  93                    
SITE     2 AC1 13 TYR A  94  CYS A  95  GLY A  98  ASP A 102                    
SITE     3 AC1 13 HIS A 105  LEU A 145  ASP A 165  HOH A 540                    
SITE     4 AC1 13 HOH A 553                                                     
CRYST1   66.780   66.780  116.230  90.00  90.00  90.00 P 42 21 2     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      0.014974  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014974  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008604        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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