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Database: PDB
Entry: 6O0K
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Original site: 6O0K 
HEADER    APOPTOSIS                               16-FEB-19   6O0K              
TITLE     CRYSTAL STRUCTURE OF BCL-2 WITH VENETOCLAX                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: BCL2-L-1,APOPTOSIS REGULATOR BCL-X;                         
COMPND   5 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: BCL2, BCL2L1, BCL2L, BCLX;                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21                                       
KEYWDS    BCL-2, VENETOCLAX, COMPLEX, PROTEIN-PROTEIN INTERFACE INHIBITOR, FDA  
KEYWDS   2 APPROVED DRUG COMPLEX, APOPTOSIS                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.W.BIRKINSHAW,C.S.LUO,P.M.COLMAN,P.E.CZABOTAR                        
REVDAT   5   11-DEC-19 6O0K    1       HETSYN                                   
REVDAT   4   20-NOV-19 6O0K    1       COMPND HETNAM FORMUL                     
REVDAT   3   10-JUL-19 6O0K    1       COMPND SOURCE DBREF                      
REVDAT   2   19-JUN-19 6O0K    1       JRNL                                     
REVDAT   1   22-MAY-19 6O0K    0                                                
JRNL        AUTH   R.W.BIRKINSHAW,J.N.GONG,C.S.LUO,D.LIO,C.A.WHITE,             
JRNL        AUTH 2 M.A.ANDERSON,P.BLOMBERY,G.LESSENE,I.J.MAJEWSKI,R.THIJSSEN,   
JRNL        AUTH 3 A.W.ROBERTS,D.C.S.HUANG,P.M.COLMAN,P.E.CZABOTAR              
JRNL        TITL   STRUCTURES OF BCL-2 IN COMPLEX WITH VENETOCLAX REVEAL THE    
JRNL        TITL 2 MOLECULAR BASIS OF RESISTANCE MUTATIONS.                     
JRNL        REF    NAT COMMUN                    V.  10  2385 2019              
JRNL        REFN                   ESSN 2041-1723                               
JRNL        PMID   31160589                                                     
JRNL        DOI    10.1038/S41467-019-10363-1                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.62 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.14_3260: ???)                              
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.62                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.66                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 18463                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.163                           
REMARK   3   R VALUE            (WORKING SET) : 0.161                           
REMARK   3   FREE R VALUE                     : 0.202                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 905                             
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 43.6738 -  2.9436    1.00     3151   169  0.1616 0.1915        
REMARK   3     2  2.9436 -  2.3364    1.00     3003   156  0.1568 0.2009        
REMARK   3     3  2.3364 -  2.0411    1.00     2956   154  0.1400 0.1992        
REMARK   3     4  2.0411 -  1.8545    1.00     2947   146  0.1541 0.2022        
REMARK   3     5  1.8545 -  1.7215    1.00     2942   149  0.1843 0.2274        
REMARK   3     6  1.7215 -  1.6200    0.88     2559   131  0.2181 0.2614        
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)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.980           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 15.50                          
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      :  0.020           1466                                  
REMARK   3   ANGLE     :  1.512           1998                                  
REMARK   3   CHIRALITY :  0.114            186                                  
REMARK   3   PLANARITY :  0.010            322                                  
REMARK   3   DIHEDRAL  : 19.160            900                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 9 THROUGH 90 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):   2.9883  -4.6853  -8.4132              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1186 T22:   0.1163                                     
REMARK   3      T33:   0.1227 T12:   0.0090                                     
REMARK   3      T13:  -0.0028 T23:   0.0052                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0238 L22:   4.2763                                     
REMARK   3      L33:   3.6595 L12:   0.4526                                     
REMARK   3      L13:  -0.0764 L23:   2.0573                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0405 S12:  -0.1932 S13:  -0.1506                       
REMARK   3      S21:   0.2873 S22:   0.0573 S23:  -0.1368                       
REMARK   3      S31:   0.2783 S32:   0.1838 S33:   0.0372                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 91 THROUGH 118 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -10.5218  -3.8155 -11.8456              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1130 T22:   0.0866                                     
REMARK   3      T33:   0.1444 T12:  -0.0039                                     
REMARK   3      T13:   0.0152 T23:  -0.0162                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0352 L22:   3.5322                                     
REMARK   3      L33:   5.1602 L12:   0.5373                                     
REMARK   3      L13:  -0.0943 L23:   0.6600                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0196 S12:   0.1460 S13:  -0.1527                       
REMARK   3      S21:  -0.1488 S22:   0.0469 S23:   0.1154                       
REMARK   3      S31:   0.2385 S32:   0.0319 S33:  -0.1246                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 119 THROUGH 143 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.3828   8.7284 -20.3167              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1527 T22:   0.0866                                     
REMARK   3      T33:   0.1267 T12:   0.0162                                     
REMARK   3      T13:   0.0012 T23:   0.0329                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3062 L22:   3.3434                                     
REMARK   3      L33:   4.4342 L12:  -1.0961                                     
REMARK   3      L13:  -1.6612 L23:   0.9003                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1138 S12:   0.4173 S13:   0.2060                       
REMARK   3      S21:  -0.3757 S22:  -0.0822 S23:  -0.0662                       
REMARK   3      S31:  -0.0388 S32:  -0.1874 S33:   0.0807                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 144 THROUGH 203 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.5758   5.1764  -9.5150              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1009 T22:   0.0870                                     
REMARK   3      T33:   0.0884 T12:   0.0113                                     
REMARK   3      T13:  -0.0132 T23:  -0.0020                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3012 L22:   1.9597                                     
REMARK   3      L33:   2.3084 L12:  -0.5555                                     
REMARK   3      L13:  -1.4223 L23:   1.1554                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0069 S12:  -0.0821 S13:   0.0748                       
REMARK   3      S21:   0.0316 S22:   0.0345 S23:  -0.0627                       
REMARK   3      S31:   0.0850 S32:   0.0664 S33:  -0.0164                       
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 6O0K COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-FEB-19.                  
REMARK 100 THE DEPOSITION ID IS D_1000239797.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-NOV-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX2                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9537                             
REMARK 200  MONOCHROMATOR                  : DOUBLE-CRYSTAL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18474                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.620                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 43.658                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.8                               
REMARK 200  DATA REDUNDANCY                : 7.000                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.5700                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.62                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 80.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.50                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.160                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 4LVT                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.32                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.84                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 5% PEG4K, 40%PEG400, 0.1M MES PH 6.0,    
REMARK 280  VAPOR DIFFUSION, TEMPERATURE 291K                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
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       16.86250            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       43.65800            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       24.25300            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       43.65800            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       16.86250            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       24.25300            
REMARK 290   SMTRY3   4  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 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 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     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     GLY A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     VAL A    77                                                      
REMARK 465     GLU A    78                                                      
REMARK 465     GLU A    79                                                      
REMARK 465     ASN A    80                                                      
REMARK 465     ARG A    81                                                      
REMARK 465     THR A    82                                                      
REMARK 465     GLU A    83                                                      
REMARK 465     ALA A    84                                                      
REMARK 465     PRO A    85                                                      
REMARK 465     GLU A    86                                                      
REMARK 465     GLY A    87                                                      
REMARK 465     THR A    88                                                      
REMARK 465     GLU A    89                                                      
REMARK 465     PRO A   204                                                      
REMARK 465     SER A   205                                                      
REMARK 465     MET A   206                                                      
REMARK 465     ARG A   207                                                      
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     ASP A  35    CG   OD1  OD2                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue LBM A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 2PE A 302                 
DBREF  6O0K A    1    34  UNP    P10415   BCL2_HUMAN       1     34             
DBREF  6O0K A   35    91  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  6O0K A   92   207  UNP    P10415   BCL2_HUMAN      92    207             
SEQRES   1 A  166  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 A  166  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 A  166  GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL GLU GLU ASN          
SEQRES   4 A  166  ARG THR GLU ALA PRO GLU GLY THR GLU SER GLU VAL VAL          
SEQRES   5 A  166  HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE SER ARG          
SEQRES   6 A  166  ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER GLN LEU          
SEQRES   7 A  166  HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE ALA THR          
SEQRES   8 A  166  VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP GLY          
SEQRES   9 A  166  ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL MET CYS          
SEQRES  10 A  166  VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU VAL ASP          
SEQRES  11 A  166  ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN ARG HIS          
SEQRES  12 A  166  LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP ASP ALA          
SEQRES  13 A  166  PHE VAL GLU LEU TYR GLY PRO SER MET ARG                      
HET    LBM  A 301     122                                                       
HET    2PE  A 302      28                                                       
HETNAM     LBM 4-{4-[(4'-CHLORO-5,5-DIMETHYL[3,4,5,6-TETRAHYDRO[1,1'-           
HETNAM   2 LBM  BIPHENYL]]-2-YL)METHYL]PIPERAZIN-1-YL}-N-[(3-NITRO-4-           
HETNAM   3 LBM  {[(OXAN-4-YL)METHYL]AMINO}PHENYL)SULFONYL]-2-[(1H-              
HETNAM   4 LBM  PYRROLO[2,3-B]PYRIDIN-5-YL)OXY]BENZAMIDE                        
HETNAM     2PE NONAETHYLENE GLYCOL                                              
HETSYN     LBM VENETOCLAX, 2-((1H-PYRROLO[2,3-B]PYRIDIN-5-YL)OXY)-4-            
HETSYN   2 LBM  (4-((4'-CHLORO-5,5-DIMETHYL-3,4,5,6-TETRAHYDRO-[1,1'-           
HETSYN   3 LBM  BIPHENYL]-2-YL)METHYL)PIPERAZIN-1-YL)-N-((3-NITRO-4-            
HETSYN   4 LBM  (((TETRAHYDRO-2H-PYRAN-4-YL)METHYL)AMINO)PHENYL)                
HETSYN   5 LBM  SULFONYL)BENZAMIDE                                              
FORMUL   2  LBM    C45 H50 CL N7 O7 S                                           
FORMUL   3  2PE    C18 H38 O10                                                  
FORMUL   4  HOH   *98(H2 O)                                                     
HELIX    1 AA1 ASP A   10  ARG A   26  1                                  17    
HELIX    2 AA2 TRP A   30  ASP A   34  5                                   5    
HELIX    3 AA3 GLU A   91  TYR A  108  1                                  18    
HELIX    4 AA4 TYR A  108  LEU A  119  1                                  12    
HELIX    5 AA5 THR A  125  ARG A  139  1                                  15    
HELIX    6 AA6 ASN A  143  ARG A  164  1                                  22    
HELIX    7 AA7 SER A  167  HIS A  184  1                                  18    
HELIX    8 AA8 LEU A  185  ASN A  192  1                                   8    
HELIX    9 AA9 GLY A  193  GLY A  203  1                                  11    
SITE     1 AC1 23 ARG A  12  ALA A 100  ASP A 103  PHE A 104                    
SITE     2 AC1 23 ARG A 107  TYR A 108  ASP A 111  MET A 115                    
SITE     3 AC1 23 LEU A 137  ASN A 143  TRP A 144  GLY A 145                    
SITE     4 AC1 23 VAL A 148  ALA A 149  GLU A 152  PHE A 153                    
SITE     5 AC1 23 PHE A 198  TYR A 202  2PE A 302  HOH A 403                    
SITE     6 AC1 23 HOH A 440  HOH A 441  HOH A 447                               
SITE     1 AC2  4 ARG A  12  TYR A 108  ASN A 172  LBM A 301                    
CRYST1   33.725   48.506   87.316  90.00  90.00  90.00 P 21 21 21    4          
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      0.029652  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020616  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011453        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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