GenomeNet

Database: PDB
Entry: 6QGH
LinkDB: 6QGH
Original site: 6QGH 
HEADER    APOPTOSIS                               11-JAN-19   6QGH              
TITLE     STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH ABT-263                      
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 BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: PLYSS                                     
KEYWDS    APOPTOSIS, BCL2, ABT-263, DRUG DESIGN                                 
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 6QGH    1       REMARK                                   
REVDAT   2   11-SEP-19 6QGH    1       JRNL                                     
REVDAT   1   12-JUN-19 6QGH    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.    2.00 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) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 10574                          
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) : 0.179                           
REMARK   3   R VALUE            (WORKING SET) : 0.177                           
REMARK   3   FREE R VALUE                     : 0.206                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.600                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 507                             
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) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.11                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1480                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 97.92                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2670                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 75                           
REMARK   3   BIN FREE R VALUE                    : 0.3140                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1242                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 65                                      
REMARK   3   SOLVENT ATOMS            : 97                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.57                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.49000                                              
REMARK   3    B22 (A**2) : -0.49000                                             
REMARK   3    B33 (A**2) : -1.00000                                             
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): 0.195         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.154         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.121         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.562         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.959                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.947                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1363 ; 0.012 ; 0.014       
REMARK   3   BOND LENGTHS OTHERS               (A):  1141 ; 0.001 ; 0.018       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1859 ; 1.469 ; 1.605       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2589 ; 1.007 ; 1.629       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   160 ; 5.518 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    83 ;30.564 ;21.687       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   205 ;16.294 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    11 ;19.047 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   158 ; 0.072 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1559 ; 0.009 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   279 ; 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 6QGH 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_1292100126.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-AUG-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH3R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : CRYSTALCLEAR                       
REMARK 200  DATA SCALING SOFTWARE          : D*TREK 9.4SSI                      
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12847                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.900                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.0                               
REMARK 200  DATA REDUNDANCY                : 4.620                              
REMARK 200  R MERGE                    (I) : 0.10300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.1000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 90.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.47100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.800                              
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: 6QGG                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 36.49                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.94                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M NACL, 25% PEG3350 AND 0.1 M BIS    
REMARK 280  -TRIS BUFFER PH 5.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE     
REMARK 280  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       22.20950            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       32.34500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.55500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       32.34500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.20950            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       27.55500            
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: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 8400 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 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     ASP A    31                                                      
REMARK 465     ALA A    32                                                      
REMARK 465     GLY A    33                                                      
REMARK 465     ASP A    34                                                      
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     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     GLU A  29    CG   CD   OE1  OE2                                  
REMARK 470     GLU A  47    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 219    CG   CD   OE1  OE2                                  
REMARK 470     HIS A 220    CG   ND1  CD2  CE1  NE2                             
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   OE2  GLU A   160     O    HOH A   501              1.60            
REMARK 500   OE1  GLN A   190     O    HOH A   502              2.16            
REMARK 500   O    HOH A   573     O    HOH A   595              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   534     O    HOH A   555     2454     2.04            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A 164   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
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    TYR A 108       47.95   -107.31                                   
REMARK 500    GLU A 219      -72.75    -57.76                                   
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         0.21    SIDE CHAIN                              
REMARK 500    ARG A  98         0.08    SIDE CHAIN                              
REMARK 500    ARG A 109         0.26    SIDE CHAIN                              
REMARK 500    ARG A 110         0.23    SIDE CHAIN                              
REMARK 500    ARG A 146         0.19    SIDE CHAIN                              
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 1XJ A 401                 
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                               
DBREF  6QGH A   10    33  UNP    P10415   BCL2_HUMAN      10     33             
DBREF  6QGH A   34    49  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  6QGH A   92   203  UNP    P10415   BCL2_HUMAN      92    203             
DBREF  6QGH A  204   217  UNP    Q07817   B2CL1_HUMAN    197    210             
SEQADV 6QGH MET A    7  UNP  P10415              INITIATING METHIONINE          
SEQADV 6QGH SER A    8  UNP  P10415              EXPRESSION TAG                 
SEQADV 6QGH GLN A    9  UNP  P10415              EXPRESSION TAG                 
SEQADV 6QGH SER A   20  UNP  P10415    HIS    20 ENGINEERED MUTATION            
SEQADV 6QGH GLN A   95  UNP  P10415    LEU    95 ENGINEERED MUTATION            
SEQADV 6QGH LEU A  106  UNP  P10415    ARG   106 ENGINEERED MUTATION            
SEQADV 6QGH GLY A  124  UNP  P10415    PHE   124 ENGINEERED MUTATION            
SEQADV 6QGH TYR A  127  UNP  P10415    ARG   127 ENGINEERED MUTATION            
SEQADV 6QGH ALA A  128  UNP  P10415    GLY   128 ENGINEERED MUTATION            
SEQADV 6QGH SER A  129  UNP  P10415    ARG   129 ENGINEERED MUTATION            
SEQADV 6QGH VAL A  168  UNP  P10415    PRO   168 ENGINEERED MUTATION            
SEQADV 6QGH ALA A  175  UNP  P10415    LEU   175 ENGINEERED MUTATION            
SEQADV 6QGH ALA A  178  UNP  P10415    THR   178 ENGINEERED MUTATION            
SEQADV 6QGH THR A  179  UNP  P10415    GLU   179 ENGINEERED MUTATION            
SEQADV 6QGH ASP A  183  UNP  P10415    ARG   183 ENGINEERED MUTATION            
SEQADV 6QGH LEU A  218  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGH GLU A  219  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGH HIS A  220  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGH HIS A  221  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGH HIS A  222  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGH HIS A  223  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGH HIS A  224  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QGH 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  GLU MET SER SER GLN LEU HIS LEU THR PRO GLY THR ALA          
SEQRES   7 A  177  TYR ALA SER PHE ALA THR VAL VAL GLU 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 GLU          
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    1XJ  A 401      65                                                       
HETNAM     1XJ 4-(4-{[2-(4-CHLOROPHENYL)-5,5-DIMETHYLCYCLOHEX-1-EN-1-           
HETNAM   2 1XJ  YL]METHYL}PIPERAZIN-1-YL)-N-[(4-{[(2R)-4-(MORPHOLIN-4-          
HETNAM   3 1XJ  YL)-1-(PHENYLSULFANYL)BUTAN-2-YL]AMINO}-3-                      
HETNAM   4 1XJ  [(TRIFLUOROMETHYL)SULFONYL]PHENYL)SULFONYL]BENZAMIDE            
FORMUL   2  1XJ    C47 H55 CL F3 N5 O6 S3                                       
FORMUL   3  HOH   *97(H2 O)                                                     
HELIX    1 AA1 ASP A   10  GLN A   25  1                                  16    
HELIX    2 AA2 SER A   48  TYR A  108  1                                  19    
HELIX    3 AA3 TYR A  108  LEU A  119  1                                  12    
HELIX    4 AA4 THR A  125  ARG A  139  1                                  15    
HELIX    5 AA5 ASN A  143  ARG A  164  1                                  22    
HELIX    6 AA6 VAL A  168  LEU A  185  1                                  18    
HELIX    7 AA7 LEU A  185  ASN A  192  1                                   8    
HELIX    8 AA8 GLY A  193  ASN A  204  1                                  12    
HELIX    9 AA9 ASN A  205  HIS A  220  1                                  16    
SITE     1 AC1 23 ALA A 100  ASP A 103  PHE A 104  ARG A 107                    
SITE     2 AC1 23 TYR A 108  ASP A 111  PHE A 112  HIS A 120                    
SITE     3 AC1 23 ASN A 143  TRP A 144  GLY A 145  ARG A 146                    
SITE     4 AC1 23 VAL A 148  ALA A 149  ARG A 164  PHE A 198                    
SITE     5 AC1 23 LEU A 201  TYR A 202  GLY A 203  ASN A 204                    
SITE     6 AC1 23 GLU A 209  PHE A 217  HOH A 518                               
CRYST1   44.419   55.110   64.690  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      0.022513  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.018146  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015458        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system