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Database: PDB
Entry: 6QG8
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Original site: 6QG8 
HEADER    APOPTOSIS                               10-JAN-19   6QG8              
TITLE     STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH PUMA BH3 PEPTIDE             
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;                                                       
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: BCL-2-BINDING COMPONENT 3;                                 
COMPND  11 CHAIN: B;                                                            
COMPND  12 SYNONYM: JFY-1,P53 UP-REGULATED MODULATOR OF APOPTOSIS;              
COMPND  13 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_VARIANT: PLYSS;                                    
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 SYNTHETIC: YES;                                                      
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606                                                 
KEYWDS    APOPTOSIS, MCL1, BCL2, PUMA                                           
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 6QG8    1       REMARK                                   
REVDAT   2   11-SEP-19 6QG8    1       JRNL                                     
REVDAT   1   12-JUN-19 6QG8    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.    1.90 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) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 84.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 12321                          
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) : 0.171                           
REMARK   3   R VALUE            (WORKING SET) : 0.169                           
REMARK   3   FREE R VALUE                     : 0.216                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 647                             
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) : 1.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.00                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 898                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 43.56                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2510                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 52                           
REMARK   3   BIN FREE R VALUE                    : 0.2670                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1270                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 135                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.33                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.07000                                              
REMARK   3    B22 (A**2) : -1.77000                                             
REMARK   3    B33 (A**2) : 1.70000                                              
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): 0.160         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.150         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.099         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.522         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.962                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.935                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1316 ; 0.011 ; 0.014       
REMARK   3   BOND LENGTHS OTHERS               (A):  1095 ; 0.001 ; 0.017       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1784 ; 1.485 ; 1.641       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2550 ; 1.080 ; 1.640       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   157 ; 5.243 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    88 ;32.675 ;21.591       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   208 ;16.779 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    12 ;18.040 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   159 ; 0.077 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1530 ; 0.008 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   282 ; 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 6QG8 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_1292100113.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-NOV-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) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979                              
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   : 13577                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 75.0                               
REMARK 200  DATA REDUNDANCY                : 3.500                              
REMARK 200  R MERGE                    (I) : 0.11100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.1000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 16.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.53400                            
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: 2YXJ                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.11                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.05                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: FROM 0.2M MGCL2, 25% PEGMME 2K, 0.1M     
REMARK 280  NA ACETATE BUFFER PH 5.5, VAPOR DIFFUSION, SITTING DROP,            
REMARK 280  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       20.06750            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       42.36250            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.47500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       42.36250            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       20.06750            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       27.47500            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1690 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8200 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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     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     ASN A   204                                                      
REMARK 465     ASN A   205                                                      
REMARK 465     ALA A   206                                                      
REMARK 465     ALA A   207                                                      
REMARK 465     ALA A   208                                                      
REMARK 465     GLU A   209                                                      
REMARK 465     SER A   210                                                      
REMARK 465     ARG A   211                                                      
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 465     ARG B   127                                                      
REMARK 465     GLY B   128                                                      
REMARK 465     ASN B   149                                                      
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 200    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 129    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 130    CG   CD   OE1  OE2                                  
REMARK 470     LEU B 148    CA   C    O    CB   CG   CD1  CD2                   
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    ASP A    31     O    HOH A   301              1.83            
REMARK 500   O    HOH A   317     O    HOH A   339              1.93            
REMARK 500   ND2  ASN A   172     O    HOH A   302              2.09            
REMARK 500   OH   TYR A    18     OE2  GLU A   152              2.15            
REMARK 500   O    HOH A   302     O    HOH A   340              2.16            
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    ASN A  11       -0.52     71.86                                   
REMARK 500    TRP A  30      -67.28   -131.35                                   
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  12         0.20    SIDE CHAIN                              
REMARK 500    ARG A  26         0.14    SIDE CHAIN                              
REMARK 500    ARG A 107         0.08    SIDE CHAIN                              
REMARK 500    ARG A 139         0.08    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6QFM   RELATED DB: PDB                                   
REMARK 900 MCL-1 COMPLEX WITH PUMA PEPTIDE                                      
REMARK 900 RELATED ID: 6QFI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 6QGG   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 6QGK   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 6QGH   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 6QGJ   RELATED DB: PDB                                   
DBREF  6QG8 A   10    33  UNP    P10415   BCL2_HUMAN      10     33             
DBREF  6QG8 A   34    49  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  6QG8 A   92   203  UNP    P10415   BCL2_HUMAN      92    203             
DBREF  6QG8 A  204   217  UNP    Q07817   B2CL1_HUMAN    197    210             
DBREF  6QG8 B  127   149  UNP    Q9BXH1   BBC3_HUMAN     127    149             
SEQADV 6QG8 MET A    7  UNP  P10415              INITIATING METHIONINE          
SEQADV 6QG8 SER A    8  UNP  P10415              EXPRESSION TAG                 
SEQADV 6QG8 GLN A    9  UNP  P10415              EXPRESSION TAG                 
SEQADV 6QG8 SER A   20  UNP  P10415    HIS    20 ENGINEERED MUTATION            
SEQADV 6QG8 GLN A   95  UNP  P10415    LEU    95 ENGINEERED MUTATION            
SEQADV 6QG8 LEU A  106  UNP  P10415    ARG   106 ENGINEERED MUTATION            
SEQADV 6QG8 GLY A  124  UNP  P10415    PHE   124 ENGINEERED MUTATION            
SEQADV 6QG8 TYR A  127  UNP  P10415    ARG   127 ENGINEERED MUTATION            
SEQADV 6QG8 ALA A  128  UNP  P10415    GLY   128 ENGINEERED MUTATION            
SEQADV 6QG8 SER A  129  UNP  P10415    ARG   129 ENGINEERED MUTATION            
SEQADV 6QG8 VAL A  168  UNP  P10415    PRO   168 ENGINEERED MUTATION            
SEQADV 6QG8 ALA A  175  UNP  P10415    LEU   175 ENGINEERED MUTATION            
SEQADV 6QG8 ALA A  178  UNP  P10415    THR   178 ENGINEERED MUTATION            
SEQADV 6QG8 THR A  179  UNP  P10415    GLU   179 ENGINEERED MUTATION            
SEQADV 6QG8 ASP A  183  UNP  P10415    ARG   183 ENGINEERED MUTATION            
SEQADV 6QG8 LEU A  218  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QG8 GLU A  219  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QG8 HIS A  220  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QG8 HIS A  221  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QG8 HIS A  222  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QG8 HIS A  223  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QG8 HIS A  224  UNP  Q07817              EXPRESSION TAG                 
SEQADV 6QG8 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                              
SEQRES   1 B   23  ARG GLY GLU GLU GLU GLN TRP ALA ARG GLU ILE GLY ALA          
SEQRES   2 B   23  GLN LEU ARG ARG MET ALA ASP ASP LEU ASN                      
FORMUL   3  HOH   *135(H2 O)                                                    
HELIX    1 AA1 ASN A   11  GLN A   25  1                                  15    
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  122  PHE A  138  1                                  17    
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  ASP A  191  1                                   7    
HELIX    8 AA8 GLY A  193  GLY A  203  1                                  11    
HELIX    9 AA9 GLU B  130  ASP B  147  1                                  18    
CRYST1   40.135   54.950   84.725  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      0.024916  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.018198  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011803        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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