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Database: PDB
Entry: 6QGK
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HEADER    APOPTOSIS                               11-JAN-19   6QGK              
TITLE     STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH THIQ-PHENYL PYRAZOLE COMPOUND
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2,BCL-2-LIKE PROTEIN 1,APOPTOSIS   
COMPND   3 REGULATOR BCL-2,BCL-2-LIKE PROTEIN 1;                                
COMPND   4 CHAIN: A;                                                            
COMPND   5 SYNONYM: BCL2-L-1,APOPTOSIS REGULATOR BCL-X,BCL2-L-1,APOPTOSIS       
COMPND   6 REGULATOR BCL-X;                                                     
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 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: BCL2, BCL2L1, BCL2L, BCLX;                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    APOPTOSIS, BCL2, DRUG DESIGN, SMALL MOLECULE INHIBITOR                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.DOKURNO,J.MURRAY,J.DAVIDSON,I.CHEN,B.DAVIS,C.J.GRAHAM,R.HARRIS,     
AUTHOR   2 A.M.JORDAN,N.MATASSOVA,C.PEDDER,S.RAY,S.ROUGHLEY,J.SMITH,C.WALMSLEY, 
AUTHOR   3 Y.WANG,N.WHITEHEAD,D.S.WILLIAMSON,P.CASARA,T.LE DIGUARHER,J.HICKMAN, 
AUTHOR   4 J.STARK,A.KOTSCHY,O.GENESTE,R.E.HUBBARD                              
REVDAT   3   18-SEP-19 6QGK    1       REMARK                                   
REVDAT   2   11-SEP-19 6QGK    1       JRNL                                     
REVDAT   1   12-JUN-19 6QGK    0                                                
JRNL        AUTH   J.B.MURRAY,J.DAVIDSON,I.CHEN,B.DAVIS,P.DOKURNO,C.J.GRAHAM,   
JRNL        AUTH 2 R.HARRIS,A.JORDAN,N.MATASSOVA,C.PEDDER,S.RAY,S.D.ROUGHLEY,   
JRNL        AUTH 3 J.SMITH,C.WALMSLEY,Y.WANG,N.WHITEHEAD,D.S.WILLIAMSON,        
JRNL        AUTH 4 P.CASARA,T.LE DIGUARHER,J.HICKMAN,J.STARK,A.KOTSCHY,         
JRNL        AUTH 5 O.GENESTE,R.E.HUBBARD                                        
JRNL        TITL   ESTABLISHING DRUG DISCOVERY AND IDENTIFICATION OF HIT SERIES 
JRNL        TITL 2 FOR THE ANTI-APOPTOTIC PROTEINS, BCL-2 AND MCL-1.            
JRNL        REF    ACS OMEGA                     V.   4  8892 2019              
JRNL        REFN                   ESSN 2470-1343                               
JRNL        PMID   31459977                                                     
JRNL        DOI    10.1021/ACSOMEGA.9B00611                                     
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0230                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 15.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 88.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 12725                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.167                           
REMARK   3   R VALUE            (WORKING SET) : 0.166                           
REMARK   3   FREE R VALUE                     : 0.202                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.600                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 613                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 10                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.90                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1453                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 71.82                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2280                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 66                           
REMARK   3   BIN FREE R VALUE                    : 0.2330                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1157                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 41                                      
REMARK   3   SOLVENT ATOMS            : 156                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.49                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.74000                                              
REMARK   3    B22 (A**2) : -2.40000                                             
REMARK   3    B33 (A**2) : -0.33000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.137         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.126         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.090         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.007         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.968                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.955                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1241 ; 0.012 ; 0.014       
REMARK   3   BOND LENGTHS OTHERS               (A):  1048 ; 0.001 ; 0.018       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1687 ; 1.450 ; 1.678       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2426 ; 1.063 ; 1.706       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   150 ; 4.869 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    71 ;29.631 ;21.549       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   176 ;14.231 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     9 ;14.415 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   150 ; 0.075 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1446 ; 0.009 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   271 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS U VALUES : REFINED INDIVIDUALLY                           
REMARK   4                                                                      
REMARK   4 6QGK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 11-JAN-19.                  
REMARK 100 THE DEPOSITION ID IS D_1292100122.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-DEC-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I04                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9728                             
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14748                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 25.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 82.8                               
REMARK 200  DATA REDUNDANCY                : 4.400                              
REMARK 200  R MERGE                    (I) : 0.07100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.76                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 45.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.36000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 36.18                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.93                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M CA ACETATE, 15% PEG4K, 0.1M TRIS    
REMARK 280  BUFFER PH 7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 284K      
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       23.78500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       32.68550            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.05200            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       32.68550            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.78500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       25.05200            
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 TOTAL BURIED SURFACE AREA: 150 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 8170 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 1.0 KCAL/MOL                          
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     7                                                      
REMARK 465     SER A     8                                                      
REMARK 465     GLN A     9                                                      
REMARK 465     VAL A    35                                                      
REMARK 465     GLU A    36                                                      
REMARK 465     GLU A    37                                                      
REMARK 465     ASN A    38                                                      
REMARK 465     ARG A    39                                                      
REMARK 465     THR A    40                                                      
REMARK 465     GLU A    41                                                      
REMARK 465     ALA A    42                                                      
REMARK 465     PRO A    43                                                      
REMARK 465     GLU A    44                                                      
REMARK 465     GLY A    45                                                      
REMARK 465     THR A    46                                                      
REMARK 465     LYS A   212                                                      
REMARK 465     GLY A   213                                                      
REMARK 465     GLN A   214                                                      
REMARK 465     GLU A   215                                                      
REMARK 465     ARG A   216                                                      
REMARK 465     PHE A   217                                                      
REMARK 465     LEU A   218                                                      
REMARK 465     GLU A   219                                                      
REMARK 465     HIS A   220                                                      
REMARK 465     HIS A   221                                                      
REMARK 465     HIS A   222                                                      
REMARK 465     HIS A   223                                                      
REMARK 465     HIS A   224                                                      
REMARK 465     HIS A   225                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ARG A  12    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASP A  31    CG   OD1  OD2                                       
REMARK 470     GLU A  47    CG   CD   OE1  OE2                                  
REMARK 470     GLU A  49    CG   CD   OE1  OE2                                  
REMARK 470     GLN A  95    CD   OE1  NE2                                       
REMARK 470     GLN A 114    CG   CD   OE1  NE2                                  
REMARK 470     ARG A 211    CG   CD   NE   CZ   NH1  NH2                        
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   643     O    HOH A   649              1.10            
REMARK 500   O    HOH A   598     O    HOH A   629              1.64            
REMARK 500   O    HOH A   645     O    HOH A   651              2.03            
REMARK 500   OG   SER A   129     O    HOH A   501              2.14            
REMARK 500   O    HOH A   580     O    HOH A   630              2.17            
REMARK 500   OE1  GLU A   136     O    HOH A   502              2.17            
REMARK 500   ND2  ASN A    11     OD1  ASN A   182              2.18            
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    HIS A 120       72.71     53.45                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ARG A  26         0.13    SIDE CHAIN                              
REMARK 500    ARG A  98         0.12    SIDE CHAIN                              
REMARK 500    ARG A 139         0.25    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 656        DISTANCE =  5.87 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue J1Q A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ACT A 402                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6QG8   RELATED DB: PDB                                   
REMARK 900 BCL-2 COMPLEX WITH PUMA PEPTIDE                                      
REMARK 900 RELATED ID: 6QGG   RELATED DB: PDB                                   
REMARK 900 BCL-2 COMPLEX WITH ANALOGUE OF ABT-737                               
REMARK 900 RELATED ID: 6QGH   RELATED DB: PDB                                   
REMARK 900 BCL-2 COMPLEX WITH ABT-263                                           
REMARK 900 RELATED ID: 6QGJ   RELATED DB: PDB                                   
REMARK 900 BCL-2 COMPLEX WITH HYBRID INHIBITOR                                  
DBREF  6QGK A   10    33  UNP    P10415   BCL2_HUMAN      10     33             
DBREF  6QGK A   34    49  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  6QGK A   92   203  UNP    P10415   BCL2_HUMAN      92    203             
DBREF  6QGK A  204   217  UNP    Q07817   B2CL1_HUMAN    197    210             
SEQADV 6QGK MET A    7  UNP  P10415              INITIATING METHIONINE          
SEQADV 6QGK SER A    8  UNP  P10415              EXPRESSION TAG                 
SEQADV 6QGK GLN A    9  UNP  P10415              EXPRESSION TAG                 
SEQADV 6QGK SER A   20  UNP  P10415    HIS    20 ENGINEERED MUTATION            
SEQADV 6QGK GLN A   95  UNP  P10415    LEU    95 ENGINEERED MUTATION            
SEQADV 6QGK LEU A  106  UNP  P10415    ARG   106 ENGINEERED MUTATION            
SEQADV 6QGK GLN A  114  UNP  P10415    GLU   114 ENGINEERED MUTATION            
SEQADV 6QGK GLY A  124  UNP  P10415    PHE   124 ENGINEERED MUTATION            
SEQADV 6QGK TYR A  127  UNP  P10415    ARG   127 ENGINEERED MUTATION            
SEQADV 6QGK ALA A  128  UNP  P10415    GLY   128 ENGINEERED MUTATION            
SEQADV 6QGK SER A  129  UNP  P10415    ARG   129 ENGINEERED MUTATION            
SEQADV 6QGK ALA A  135  UNP  P10415    GLU   135 ENGINEERED MUTATION            
SEQADV 6QGK ALA A  165  UNP  P10415    GLU   165 ENGINEERED MUTATION            
SEQADV 6QGK VAL A  168  UNP  P10415    PRO   168 ENGINEERED MUTATION            
SEQADV 6QGK ALA A  175  UNP  P10415    LEU   175 ENGINEERED MUTATION            
SEQADV 6QGK ALA A  178  UNP  P10415    THR   178 ENGINEERED MUTATION            
SEQADV 6QGK THR A  179  UNP  P10415    GLU   179 ENGINEERED MUTATION            
SEQADV 6QGK ASP A  183  UNP  P10415    ARG   183 ENGINEERED MUTATION            
SEQADV 6QGK LEU A  218  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGK GLU A  219  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGK HIS A  220  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGK HIS A  221  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGK HIS A  222  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGK HIS A  223  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGK HIS A  224  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGK HIS A  225  UNP  Q07817              EXPRESSION TAG                 
SEQRES   1 A  177  MET SER GLN ASP ASN ARG GLU ILE VAL MET LYS TYR ILE          
SEQRES   2 A  177  SER TYR LYS LEU SER GLN ARG GLY TYR GLU TRP ASP ALA          
SEQRES   3 A  177  GLY ASP VAL GLU GLU ASN ARG THR GLU ALA PRO GLU GLY          
SEQRES   4 A  177  THR GLU SER GLU VAL VAL HIS GLN THR LEU ARG GLN ALA          
SEQRES   5 A  177  GLY ASP ASP PHE SER LEU ARG TYR ARG ARG ASP PHE ALA          
SEQRES   6 A  177  GLN MET SER SER GLN LEU HIS LEU THR PRO GLY THR ALA          
SEQRES   7 A  177  TYR ALA SER PHE ALA THR VAL VAL ALA GLU LEU PHE ARG          
SEQRES   8 A  177  ASP GLY VAL ASN TRP GLY ARG ILE VAL ALA PHE PHE GLU          
SEQRES   9 A  177  PHE GLY GLY VAL MET CYS VAL GLU SER VAL ASN ARG ALA          
SEQRES  10 A  177  MET SER VAL LEU VAL ASP ASN ILE ALA ALA TRP MET ALA          
SEQRES  11 A  177  THR TYR LEU ASN ASP HIS LEU HIS THR TRP ILE GLN ASP          
SEQRES  12 A  177  ASN GLY GLY TRP ASP ALA PHE VAL GLU LEU TYR GLY ASN          
SEQRES  13 A  177  ASN ALA ALA ALA GLU SER ARG LYS GLY GLN GLU ARG PHE          
SEQRES  14 A  177  LEU GLU HIS HIS HIS HIS HIS HIS                              
HET    J1Q  A 401      37                                                       
HET    ACT  A 402       4                                                       
HETNAM     J1Q 1-[2-[[(3~{S})-3-(AMINOMETHYL)-3,4-DIHYDRO-1~{H}-                
HETNAM   2 J1Q  ISOQUINOLIN-2-YL]CARBONYL]PHENYL]-~{N},~{N}-DIBUTYL-5-          
HETNAM   3 J1Q  METHYL-PYRAZOLE-3-CARBOXAMIDE                                   
HETNAM     ACT ACETATE ION                                                      
FORMUL   2  J1Q    C30 H39 N5 O2                                                
FORMUL   3  ACT    C2 H3 O2 1-                                                  
FORMUL   4  HOH   *156(H2 O)                                                    
HELIX    1 AA1 ASP A   10  GLN A   25  1                                  16    
HELIX    2 AA2 SER A   48  HIS A  120  1                                  31    
HELIX    3 AA3 THR A  125  PHE A  138  1                                  14    
HELIX    4 AA4 ASN A  143  ARG A  164  1                                  22    
HELIX    5 AA5 VAL A  168  LEU A  185  1                                  18    
HELIX    6 AA6 LEU A  185  ASN A  192  1                                   8    
HELIX    7 AA7 GLY A  193  ARG A  211  1                                  19    
SITE     1 AC1 10 PHE A 104  TYR A 108  ASP A 111  LEU A 137                    
SITE     2 AC1 10 ASN A 163  ACT A 402  HOH A 509  HOH A 555                    
SITE     3 AC1 10 HOH A 579  HOH A 588                                          
SITE     1 AC2  7 ARG A 146  GLU A 160  ARG A 164  J1Q A 401                    
SITE     2 AC2  7 HOH A 510  HOH A 517  HOH A 520                               
CRYST1   47.570   50.104   65.371  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      0.021022  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.019958  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015297        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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