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Database: PDB
Entry: 4MAN
LinkDB: 4MAN
Original site: 4MAN 
HEADER    APOPTOSIS REGULATOR/INHIBITOR           16-AUG-13   4MAN              
TITLE     BCL_2-NAVITOCLAX ANALOG (WITH INDOLE) COMPLEX                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2;                                 
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: UNP RESIDUES 1-34, 92-207;                                 
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: BCL2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    8 HELICES, APOPTOSIS REGULATOR-INHIBITOR COMPLEX                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.H.PARK                                                              
REVDAT   3   15-NOV-17 4MAN    1       REMARK                                   
REVDAT   2   02-AUG-17 4MAN    1       SOURCE REMARK                            
REVDAT   1   29-JAN-14 4MAN    0                                                
SPRSDE     29-JAN-14 4MAN      4LXE                                             
JRNL        AUTH   A.J.SOUERS,J.D.LEVERSON,E.R.BOGHAERT,S.L.ACKLER,N.D.CATRON,  
JRNL        AUTH 2 J.CHEN,B.D.DAYTON,H.DING,S.H.ENSCHEDE,W.J.FAIRBROTHER,       
JRNL        AUTH 3 D.C.HUANG,S.G.HYMOWITZ,S.JIN,S.L.KHAW,P.J.KOVAR,L.T.LAM,     
JRNL        AUTH 4 J.LEE,H.L.MAECKER,K.C.MARSH,K.D.MASON,M.J.MITTEN,P.M.NIMMER, 
JRNL        AUTH 5 A.OLEKSIJEW,C.H.PARK,C.M.PARK,D.C.PHILLIPS,A.W.ROBERTS,      
JRNL        AUTH 6 D.SAMPATH,J.F.SEYMOUR,M.L.SMITH,G.M.SULLIVAN,S.K.TAHIR,      
JRNL        AUTH 7 C.TSE,M.D.WENDT,Y.XIAO,J.C.XUE,H.ZHANG,R.A.HUMERICKHOUSE,    
JRNL        AUTH 8 S.H.ROSENBERG,S.W.ELMORE                                     
JRNL        TITL   ABT-199, A POTENT AND SELECTIVE BCL-2 INHIBITOR, ACHIEVES    
JRNL        TITL 2 ANTITUMOR ACTIVITY WHILE SPARING PLATELETS.                  
JRNL        REF    NAT.MED. (N.Y.)               V.  19   202 2013              
JRNL        REFN                   ISSN 1078-8956                               
JRNL        PMID   23291630                                                     
JRNL        DOI    10.1038/NM.3048                                              
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.07 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.4                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.07                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 18.37                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 30912                          
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)  : 0.214                          
REMARK   3   R VALUE            (WORKING SET)  : 0.213                          
REMARK   3   FREE R VALUE                      : 0.234                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.050                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1561                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 16                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.07                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.14                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.88                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2829                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2362                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2672                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2362                   
REMARK   3   BIN FREE R VALUE                        : 0.2351                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.55                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 157                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2266                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 130                                     
REMARK   3   SOLVENT ATOMS            : 260                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 35.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 38.18                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.00600                                             
REMARK   3    B22 (A**2) : -4.00600                                             
REMARK   3    B33 (A**2) : 8.01210                                              
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 COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.267               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.160               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.926                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.920                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2509   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3425   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 840    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 58     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 416    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2509   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 272    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3055   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.04                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.63                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 17.67                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4MAN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-AUG-13.                  
REMARK 100 THE DEPOSITION ID IS D_1000081676.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 13-JUN-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 110                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-G                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : MIRROR                             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 30912                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.070                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 18.370                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.07                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.14                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 63.16                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.34                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.5 M LI2SO4, 0.1 M TRIS HCL, PH 8.5,    
REMARK 280  VAPOR DIFFUSION, TEMPERATURE 296K                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y,X,Z+3/4                                              
REMARK 290       4555   Y,-X,Z+1/4                                              
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       50.74600            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       76.11900            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       25.37300            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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    -1                                                      
REMARK 465     ALA A     0                                                      
REMARK 465     HIS A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     GLY A     3                                                      
REMARK 465     ARG A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     TRP A    28                                                      
REMARK 465     ASP A    29                                                      
REMARK 465     ALA A    30                                                      
REMARK 465     GLY A    31                                                      
REMARK 465     ASP A    32                                                      
REMARK 465     ASP A    73                                                      
REMARK 465     VAL A    74                                                      
REMARK 465     GLU A    75                                                      
REMARK 465     GLU A    76                                                      
REMARK 465     ASN A    77                                                      
REMARK 465     ARG A    78                                                      
REMARK 465     THR A    79                                                      
REMARK 465     GLU A    80                                                      
REMARK 465     ALA A    81                                                      
REMARK 465     PRO A    82                                                      
REMARK 465     GLU A    83                                                      
REMARK 465     GLY A    84                                                      
REMARK 465     THR A    85                                                      
REMARK 465     GLU A    86                                                      
REMARK 465     SER A    87                                                      
REMARK 465     SER A   202                                                      
REMARK 465     MET A   203                                                      
REMARK 465     ARG A   204                                                      
REMARK 465     MET B    -1                                                      
REMARK 465     ALA B     0                                                      
REMARK 465     HIS B     1                                                      
REMARK 465     ALA B     2                                                      
REMARK 465     GLY B     3                                                      
REMARK 465     ARG B     4                                                      
REMARK 465     THR B     5                                                      
REMARK 465     TRP B    28                                                      
REMARK 465     ASP B    29                                                      
REMARK 465     ALA B    30                                                      
REMARK 465     GLY B    31                                                      
REMARK 465     ASP B    32                                                      
REMARK 465     ASP B    73                                                      
REMARK 465     VAL B    74                                                      
REMARK 465     GLU B    75                                                      
REMARK 465     GLU B    76                                                      
REMARK 465     ASN B    77                                                      
REMARK 465     ARG B    78                                                      
REMARK 465     THR B    79                                                      
REMARK 465     GLU B    80                                                      
REMARK 465     ALA B    81                                                      
REMARK 465     PRO B    82                                                      
REMARK 465     GLU B    83                                                      
REMARK 465     GLY B    84                                                      
REMARK 465     THR B    85                                                      
REMARK 465     GLU B    86                                                      
REMARK 465     SER B    87                                                      
REMARK 465     SER B   202                                                      
REMARK 465     MET B   203                                                      
REMARK 465     ARG B   204                                                      
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   7     -119.39    -68.78                                   
REMARK 500    TYR B   7     -139.28   -175.19                                   
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 1Y1 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 1Y1 B 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4LVT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4LXD   RELATED DB: PDB                                   
DBREF  4MAN A   -1    32  UNP    P10415   BCL2_HUMAN       1     34             
DBREF  4MAN A   89   204  UNP    P10415   BCL2_HUMAN      92    207             
DBREF  4MAN B   -1    32  UNP    P10415   BCL2_HUMAN       1     34             
DBREF  4MAN B   89   204  UNP    P10415   BCL2_HUMAN      92    207             
SEQADV 4MAN ASP A   73  UNP  P10415              LINKER                         
SEQADV 4MAN VAL A   74  UNP  P10415              LINKER                         
SEQADV 4MAN GLU A   75  UNP  P10415              LINKER                         
SEQADV 4MAN GLU A   76  UNP  P10415              LINKER                         
SEQADV 4MAN ASN A   77  UNP  P10415              LINKER                         
SEQADV 4MAN ARG A   78  UNP  P10415              LINKER                         
SEQADV 4MAN THR A   79  UNP  P10415              LINKER                         
SEQADV 4MAN GLU A   80  UNP  P10415              LINKER                         
SEQADV 4MAN ALA A   81  UNP  P10415              LINKER                         
SEQADV 4MAN PRO A   82  UNP  P10415              LINKER                         
SEQADV 4MAN GLU A   83  UNP  P10415              LINKER                         
SEQADV 4MAN GLY A   84  UNP  P10415              LINKER                         
SEQADV 4MAN THR A   85  UNP  P10415              LINKER                         
SEQADV 4MAN GLU A   86  UNP  P10415              LINKER                         
SEQADV 4MAN SER A   87  UNP  P10415              LINKER                         
SEQADV 4MAN GLU A   88  UNP  P10415              LINKER                         
SEQADV 4MAN ASP B   73  UNP  P10415              LINKER                         
SEQADV 4MAN VAL B   74  UNP  P10415              LINKER                         
SEQADV 4MAN GLU B   75  UNP  P10415              LINKER                         
SEQADV 4MAN GLU B   76  UNP  P10415              LINKER                         
SEQADV 4MAN ASN B   77  UNP  P10415              LINKER                         
SEQADV 4MAN ARG B   78  UNP  P10415              LINKER                         
SEQADV 4MAN THR B   79  UNP  P10415              LINKER                         
SEQADV 4MAN GLU B   80  UNP  P10415              LINKER                         
SEQADV 4MAN ALA B   81  UNP  P10415              LINKER                         
SEQADV 4MAN PRO B   82  UNP  P10415              LINKER                         
SEQADV 4MAN GLU B   83  UNP  P10415              LINKER                         
SEQADV 4MAN GLY B   84  UNP  P10415              LINKER                         
SEQADV 4MAN THR B   85  UNP  P10415              LINKER                         
SEQADV 4MAN GLU B   86  UNP  P10415              LINKER                         
SEQADV 4MAN SER B   87  UNP  P10415              LINKER                         
SEQADV 4MAN GLU B   88  UNP  P10415              LINKER                         
SEQRES   1 A  166  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 A  166  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 A  166  GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL GLU GLU ASN          
SEQRES   4 A  166  ARG THR GLU ALA PRO GLU GLY THR GLU SER GLU VAL VAL          
SEQRES   5 A  166  HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE SER ARG          
SEQRES   6 A  166  ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER GLN LEU          
SEQRES   7 A  166  HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE ALA THR          
SEQRES   8 A  166  VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP GLY          
SEQRES   9 A  166  ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL MET CYS          
SEQRES  10 A  166  VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU VAL ASP          
SEQRES  11 A  166  ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN ARG HIS          
SEQRES  12 A  166  LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP ASP ALA          
SEQRES  13 A  166  PHE VAL GLU LEU TYR GLY PRO SER MET ARG                      
SEQRES   1 B  166  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 B  166  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 B  166  GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL GLU GLU ASN          
SEQRES   4 B  166  ARG THR GLU ALA PRO GLU GLY THR GLU SER GLU VAL VAL          
SEQRES   5 B  166  HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE SER ARG          
SEQRES   6 B  166  ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER GLN LEU          
SEQRES   7 B  166  HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE ALA THR          
SEQRES   8 B  166  VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP GLY          
SEQRES   9 B  166  ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL MET CYS          
SEQRES  10 B  166  VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU VAL ASP          
SEQRES  11 B  166  ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN ARG HIS          
SEQRES  12 B  166  LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP ASP ALA          
SEQRES  13 B  166  PHE VAL GLU LEU TYR GLY PRO SER MET ARG                      
HET    1Y1  A 301      84                                                       
HET    1Y1  B 301      85                                                       
HETNAM     1Y1 4-[4-({4'-CHLORO-3-[2-(DIMETHYLAMINO)ETHOXY]BIPHENYL-2-          
HETNAM   2 1Y1  YL}METHYL)PIPERAZIN-1-YL]-2-(1H-INDOL-5-YLOXY)-N-({3-           
HETNAM   3 1Y1  NITRO-4-[(TETRAHYDRO-2H-PYRAN-4-YLMETHYL)                       
HETNAM   4 1Y1  AMINO]PHENYL}SULFONYL)BENZAMIDE                                 
FORMUL   3  1Y1    2(C48 H52 CL N7 O8 S)                                        
FORMUL   5  HOH   *260(H2 O)                                                    
HELIX    1   1 ASP A    8  ARG A   24  1                                  17    
HELIX    2   2 VAL A   89  TYR A  105  1                                  17    
HELIX    3   3 TYR A  105  SER A  114  1                                  10    
HELIX    4   4 THR A  122  PHE A  135  1                                  14    
HELIX    5   5 ASN A  140  ARG A  161  1                                  22    
HELIX    6   6 PRO A  165  LEU A  182  1                                  18    
HELIX    7   7 LEU A  182  ASN A  189  1                                   8    
HELIX    8   8 GLY A  190  GLY A  200  1                                  11    
HELIX    9   9 ASP B    8  ARG B   24  1                                  17    
HELIX   10  10 VAL B   89  TYR B  105  1                                  17    
HELIX   11  11 TYR B  105  SER B  114  1                                  10    
HELIX   12  12 THR B  122  ARG B  136  1                                  15    
HELIX   13  13 ASN B  140  ARG B  161  1                                  22    
HELIX   14  14 PRO B  165  LEU B  182  1                                  18    
HELIX   15  15 LEU B  182  ASN B  189  1                                   8    
HELIX   16  16 GLY B  190  GLY B  200  1                                  11    
SITE     1 AC1 21 ALA A  97  ASP A 100  PHE A 101  TYR A 105                    
SITE     2 AC1 21 ASP A 108  PHE A 109  MET A 112  LEU A 134                    
SITE     3 AC1 21 TRP A 141  GLY A 142  ARG A 143  ALA A 146                    
SITE     4 AC1 21 ASN A 160  GLU A 162  SER A 164  PRO A 165                    
SITE     5 AC1 21 TYR A 199  HOH A 406  HOH A 519  HOH A 521                    
SITE     6 AC1 21 HOH A 531                                                     
SITE     1 AC2 20 HOH A 501  ALA B  97  ASP B 100  PHE B 101                    
SITE     2 AC2 20 TYR B 105  ASP B 108  PHE B 109  MET B 112                    
SITE     3 AC2 20 LEU B 134  TRP B 141  GLY B 142  ARG B 143                    
SITE     4 AC2 20 ALA B 146  GLU B 162  SER B 164  PRO B 165                    
SITE     5 AC2 20 TYR B 199  HOH B 406  HOH B 518  HOH B 524                    
CRYST1   71.375   71.375  101.492  90.00  90.00  90.00 P 43          8          
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      0.014011  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014011  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009853        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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