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Database: PDB
Entry: 6GL8
LinkDB: 6GL8
Original site: 6GL8 
HEADER    APOPTOSIS                               23-MAY-18   6GL8              
TITLE     CRYSTAL STRUCTURE OF BCL-2 IN COMPLEX WITH THE NOVEL ORALLY ACTIVE    
TITLE    2 INHIBITOR S55746                                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2,APOPTOSIS REGULATOR BCL-2,       
COMPND   3 APOPTOSIS REGULATOR BCL-2,BCL-2-LIKE PROTEIN 1,APOPTOSIS REGULATOR   
COMPND   4 BCL-2,APOPTOSIS REGULATOR BCL-2,APOPTOSIS REGULATOR BCL-2;           
COMPND   5 CHAIN: A;                                                            
COMPND   6 SYNONYM: BCL2-L-1,APOPTOSIS 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(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: PLYSS                                     
KEYWDS    APOPTOSIS-INHIBITOR COMPLEX, BCL-2, BH3-MIMETICS, APOPTOSIS           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.CASARA,J.DAVIDSON,A.CLAPERON,G.LE TOUMELIN-BRAIZAT,M.VOGLER,        
AUTHOR   2 A.BRUNO,M.CHANRION,G.LYSIAK-AUVITY,T.LE DIGUARHER,J.B.STARCK,I.CHEN, 
AUTHOR   3 N.WHITEHEAD,C.GRAHAM,N.MATASSOVA,P.DOKURNO,C.PEDDER,Y.WANG,S.QIU,    
AUTHOR   4 A.M.GIRARD,E.SCHNEIDER,F.GRAVE,A.STUDENY,G.GUASCONI,F.ROCCHETTI,     
AUTHOR   5 S.MAIGA,J.M.HENLIN,F.COLLAND,L.KRAUS-BERTHIER,S.LE GOUILL,           
AUTHOR   6 M.J.S.DYER,R.HUBBARD,M.WOOD,M.AMIOT,G.M.COHEN,J.A.HICKMAN,E.MORRIS,  
AUTHOR   7 J.MURRAY,O.GENESTE                                                   
REVDAT   2   14-NOV-18 6GL8    1       JRNL                                     
REVDAT   1   07-NOV-18 6GL8    0                                                
JRNL        AUTH   P.CASARA,J.DAVIDSON,A.CLAPERON,G.LE TOUMELIN-BRAIZAT,        
JRNL        AUTH 2 M.VOGLER,A.BRUNO,M.CHANRION,G.LYSIAK-AUVITY,T.LE DIGUARHER,  
JRNL        AUTH 3 J.B.STARCK,I.CHEN,N.WHITEHEAD,C.GRAHAM,N.MATASSOVA,          
JRNL        AUTH 4 P.DOKURNO,C.PEDDER,Y.WANG,S.QIU,A.M.GIRARD,E.SCHNEIDER,      
JRNL        AUTH 5 F.GRAVE,A.STUDENY,G.GUASCONI,F.ROCCHETTI,S.MAIGA,J.M.HENLIN, 
JRNL        AUTH 6 F.COLLAND,L.KRAUS-BERTHIER,S.LE GOUILL,M.J.S.DYER,R.HUBBARD, 
JRNL        AUTH 7 M.WOOD,M.AMIOT,G.M.COHEN,J.A.HICKMAN,E.MORRIS,J.MURRAY,      
JRNL        AUTH 8 O.GENESTE                                                    
JRNL        TITL   S55746 IS A NOVEL ORALLY ACTIVE BCL-2 SELECTIVE AND POTENT   
JRNL        TITL 2 INHIBITOR THAT IMPAIRS HEMATOLOGICAL TUMOR GROWTH.           
JRNL        REF    ONCOTARGET                    V.   9 20075 2018              
JRNL        REFN                   ESSN 1949-2553                               
JRNL        PMID   29732004                                                     
JRNL        DOI    10.18632/ONCOTARGET.24744                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0222                                      
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) : 1.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 26743                          
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) : 0.178                           
REMARK   3   FREE R VALUE                     : 0.194                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1447                            
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) : 1.40                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.48                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3844                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.80                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2560                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 211                          
REMARK   3   BIN FREE R VALUE                    : 0.2660                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1188                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 53                                      
REMARK   3   SOLVENT ATOMS            : 151                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 23.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.00000                                              
REMARK   3    B22 (A**2) : -0.62000                                             
REMARK   3    B33 (A**2) : -0.38000                                             
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): 0.066         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.064         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.044         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.120         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.970                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.966                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1306 ; 0.015 ; 0.014       
REMARK   3   BOND LENGTHS OTHERS               (A):  1083 ; 0.001 ; 0.017       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1775 ; 1.820 ; 1.714       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2479 ; 1.139 ; 1.661       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   148 ; 5.360 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    86 ;29.067 ;20.465       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   203 ;16.350 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    14 ;17.262 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   148 ; 0.090 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1507 ; 0.010 ; 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):   582 ; 2.290 ; 2.093       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   581 ; 2.252 ; 2.085       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   726 ; 3.284 ; 3.118       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):   727 ; 3.297 ; 3.122       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   724 ; 3.540 ; 2.498       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):   725 ; 3.538 ; 2.497       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  1044 ; 5.316 ; 3.595       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  6794 ; 8.336 ;43.836       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  6649 ; 8.334 ;43.446       
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                                                           
REMARK   4                                                                      
REMARK   4 6GL8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 24-MAY-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200009904.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-NOV-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.25                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SOLEIL                             
REMARK 200  BEAMLINE                       : PROXIMA 1                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97857                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 S 6M              
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.5.17                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28969                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.390                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 42.500                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY                : 4.200                              
REMARK 200  R MERGE                    (I) : 0.03400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.39                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.42                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.54000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP 11.5.02                                        
REMARK 200 STARTING MODEL: 2W3L                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 29.70                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.76                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M SODIUM ACETATE BUFFER PH 5.25,     
REMARK 280  20% JEFFAMINE600, 10% PEG3350, VAPOR DIFFUSION, HANGING 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       17.54500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       42.52000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       23.45000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       42.52000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       17.54500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       23.45000            
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: 8150 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    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     HIS A     1                                                      
REMARK 465     HIS A     2                                                      
REMARK 465     LEU A     3                                                      
REMARK 465     VAL A     4                                                      
REMARK 465     PRO A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     VAL A    36                                                      
REMARK 465     GLU A    37                                                      
REMARK 465     GLU A    38                                                      
REMARK 465     ASN A    39                                                      
REMARK 465     ARG A    40                                                      
REMARK 465     THR A    41                                                      
REMARK 465     GLU A    42                                                      
REMARK 465     ALA A    43                                                      
REMARK 465     PRO A    44                                                      
REMARK 465     GLU A    45                                                      
REMARK 465     GLY A    46                                                      
REMARK 465     THR A    47                                                      
REMARK 465     PRO A   204                                                      
REMARK 465     SER A   205                                                      
REMARK 465     MET A   206                                                      
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  50    CG   CD   OE1  OE2                                  
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   498     O    HOH A   503              1.70            
REMARK 500   O    HOH A   413     O    HOH A   515              1.83            
REMARK 500   O    HOH A   436     O    HOH A   515              1.91            
REMARK 500   O    HOH A   481     O    HOH A   529              2.19            
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       59.51     33.91                                   
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 139         0.09    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 F3Q A 301                 
DBREF  6GL8 A    9    33  UNP    P10415   BCL2_HUMAN       9     33             
DBREF  6GL8 A   34    50  PDB    6GL8     6GL8            34     50             
DBREF  6GL8 A   92   206  UNP    P10415   BCL2_HUMAN      92    206             
SEQADV 6GL8 MET A   -6  UNP  P10415              INITIATING METHIONINE          
SEQADV 6GL8 HIS A   -5  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 HIS A   -4  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 HIS A   -3  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 HIS A   -2  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 HIS A   -1  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 HIS A    0  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 HIS A    1  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 HIS A    2  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 LEU A    3  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 VAL A    4  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 PRO A    5  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 ARG A    6  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 GLY A    7  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 SER A    8  UNP  P10415              EXPRESSION TAG                 
SEQADV 6GL8 LYS A   95  UNP  P10415    LEU    95 ENGINEERED MUTATION            
SEQADV 6GL8 GLU A   99  UNP  P10415    GLN    99 ENGINEERED MUTATION            
SEQRES   1 A  172  MET HIS HIS HIS HIS HIS HIS HIS HIS LEU VAL PRO ARG          
SEQRES   2 A  172  GLY SER TYR ASP ASN ARG GLU ILE VAL MET LYS TYR ILE          
SEQRES   3 A  172  HIS TYR LYS LEU SER GLN ARG GLY TYR GLU TRP ASP ALA          
SEQRES   4 A  172  GLY ALA ASP VAL GLU GLU ASN ARG THR GLU ALA PRO GLU          
SEQRES   5 A  172  GLY THR GLU SER GLU VAL VAL HIS LYS THR LEU ARG GLU          
SEQRES   6 A  172  ALA GLY ASP ASP PHE SER ARG ARG TYR ARG ARG ASP PHE          
SEQRES   7 A  172  ALA GLU MET SER SER GLN LEU HIS LEU THR PRO PHE THR          
SEQRES   8 A  172  ALA ARG GLY ARG PHE ALA THR VAL VAL GLU GLU LEU PHE          
SEQRES   9 A  172  ARG ASP GLY VAL ASN TRP GLY ARG ILE VAL ALA PHE PHE          
SEQRES  10 A  172  GLU PHE GLY GLY VAL MET CYS VAL GLU SER VAL ASN ARG          
SEQRES  11 A  172  GLU MET SER PRO LEU VAL ASP ASN ILE ALA LEU TRP MET          
SEQRES  12 A  172  THR GLU TYR LEU ASN ARG HIS LEU HIS THR TRP ILE GLN          
SEQRES  13 A  172  ASP ASN GLY GLY TRP ASP ALA PHE VAL GLU LEU TYR GLY          
SEQRES  14 A  172  PRO SER MET                                                  
HET    F3Q  A 301      53                                                       
HETNAM     F3Q ~{N}-(4-HYDROXYPHENYL)-3-[6-[[(3~{S})-3-(MORPHOLIN-4-            
HETNAM   2 F3Q  YLMETHYL)-3,4-DIHYDRO-1~{H}-ISOQUINOLIN-2-                      
HETNAM   3 F3Q  YL]CARBONYL]-1,3-BENZODIOXOL-5-YL]-~{N}-PHENYL-5,6,7,           
HETNAM   4 F3Q  8-TETRAHYDROINDOLIZINE-1-CARBOXAMIDE                            
FORMUL   2  F3Q    C43 H42 N4 O6                                                
FORMUL   3  HOH   *151(H2 O)                                                    
HELIX    1 AA1 ASP A   10  ARG A   26  1                                  17    
HELIX    2 AA2 TRP A   30  ALA A   34  5                                   5    
HELIX    3 AA3 SER A   49  TYR A  108  1                                  19    
HELIX    4 AA4 TYR A  108  HIS A  120  1                                  13    
HELIX    5 AA5 THR A  125  ARG A  139  1                                  15    
HELIX    6 AA6 ASN A  143  ARG A  164  1                                  22    
HELIX    7 AA7 PRO A  168  LEU A  185  1                                  18    
HELIX    8 AA8 LEU A  185  ASN A  192  1                                   8    
HELIX    9 AA9 GLY A  193  GLY A  203  1                                  11    
SITE     1 AC1 18 PHE A 104  TYR A 108  ASP A 111  PHE A 112                    
SITE     2 AC1 18 GLN A 118  LEU A 137  GLY A 145  ARG A 146                    
SITE     3 AC1 18 ALA A 149  PHE A 153  ASP A 171  HOH A 415                    
SITE     4 AC1 18 HOH A 421  HOH A 431  HOH A 482  HOH A 484                    
SITE     5 AC1 18 HOH A 489  HOH A 525                                          
CRYST1   35.090   46.900   85.040  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      0.028498  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.021322  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011759        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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