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Database: PDB
Entry: 6QFI
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HEADER    APOPTOSIS                               10-JAN-19   6QFI              
TITLE     STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH BIM BH3 PEPTIDE              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN MCL- 
COMPND   3 1;                                                                   
COMPND   4 CHAIN: A;                                                            
COMPND   5 SYNONYM: BCL-2-LIKE PROTEIN 3,BCL2-L-3,BCL-2-RELATED PROTEIN         
COMPND   6 EAT/MCL1,MCL1/EAT;                                                   
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: BCL-2-LIKE PROTEIN 11;                                     
COMPND  10 CHAIN: B;                                                            
COMPND  11 SYNONYM: BCL2-L-11,BCL2-INTERACTING MEDIATOR OF CELL DEATH;          
COMPND  12 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: MCL1, BCL2L3;                                                  
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, BIM                                            
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 6QFI    1       REMARK                                   
REVDAT   2   11-SEP-19 6QFI    1       JRNL                                     
REVDAT   1   12-JUN-19 6QFI    0                                                
JRNL        AUTH   J.B.MURRAY,J.DAVIDSON,I.CHEN,B.DAVIS,P.DOKURNO,C.J.GRAHAM,   
JRNL        AUTH 2 R.HARRIS,A.JORDAN,N.MATASSOVA,C.PEDDER,S.RAY,S.D.ROUGHLEY,   
JRNL        AUTH 3 J.SMITH,C.WALMSLEY,Y.WANG,N.WHITEHEAD,D.S.WILLIAMSON,        
JRNL        AUTH 4 P.CASARA,T.LE DIGUARHER,J.HICKMAN,J.STARK,A.KOTSCHY,         
JRNL        AUTH 5 O.GENESTE,R.E.HUBBARD                                        
JRNL        TITL   ESTABLISHING DRUG DISCOVERY AND IDENTIFICATION OF HIT SERIES 
JRNL        TITL 2 FOR THE ANTI-APOPTOTIC PROTEINS, BCL-2 AND MCL-1.            
JRNL        REF    ACS OMEGA                     V.   4  8892 2019              
JRNL        REFN                   ESSN 2470-1343                               
JRNL        PMID   31459977                                                     
JRNL        DOI    10.1021/ACSOMEGA.9B00611                                     
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC                                               
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 88.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 7623                           
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) : 0.189                           
REMARK   3   R VALUE            (WORKING SET) : 0.186                           
REMARK   3   FREE R VALUE                     : 0.236                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.500                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 359                             
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1356                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 4                                       
REMARK   3   SOLVENT ATOMS            : 50                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 46.73                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.06000                                             
REMARK   3    B22 (A**2) : -0.10000                                             
REMARK   3    B33 (A**2) : 1.16000                                              
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): 0.399         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.258         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.187         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 8.467         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   DISTANCE RESTRAINTS.                    RMS    SIGMA               
REMARK   3    BOND LENGTH                     (A) : NULL  ; NULL                
REMARK   3    ANGLE DISTANCE                  (A) : NULL  ; NULL                
REMARK   3    INTRAPLANAR 1-4 DISTANCE        (A) : NULL  ; NULL                
REMARK   3    H-BOND OR METAL COORDINATION    (A) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   PLANE RESTRAINT                  (A) : NULL  ; NULL                
REMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   NON-BONDED CONTACT RESTRAINTS.                                     
REMARK   3    SINGLE TORSION                  (A) : NULL  ; NULL                
REMARK   3    MULTIPLE TORSION                (A) : NULL  ; NULL                
REMARK   3    H-BOND (X...Y)                  (A) : NULL  ; NULL                
REMARK   3    H-BOND (X-H...Y)                (A) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   CONFORMATIONAL TORSION ANGLE RESTRAINTS.                           
REMARK   3    SPECIFIED                 (DEGREES) : NULL  ; NULL                
REMARK   3    PLANAR                    (DEGREES) : NULL  ; NULL                
REMARK   3    STAGGERED                 (DEGREES) : NULL  ; NULL                
REMARK   3    TRANSVERSE                (DEGREES) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
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 6QFI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 10-JAN-19.                  
REMARK 100 THE DEPOSITION ID IS D_1292100035.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-AUG-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.75                               
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) : 0.973                              
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   : 30563                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
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     (%) : 79.4                               
REMARK 200  DATA REDUNDANCY                : 3.700                              
REMARK 200  R MERGE                    (I) : 0.08300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.38                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 17.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.34200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.500                              
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: 2NL9                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.23                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.57                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M ZINC ACETATE, 0.2M IMIDAZOLE PH     
REMARK 280  5.75, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K               
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
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        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       26.37650            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       35.85000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       58.83900            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       26.37650            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       35.85000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       58.83900            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       26.37650            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       35.85000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       58.83900            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       26.37650            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       35.85000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       58.83900            
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: 2350 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8490 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -97.0 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 ZN    ZN A 403  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 532  LIES ON A SPECIAL POSITION.                          
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     GLY A   166                                                      
REMARK 465     PRO A   167                                                      
REMARK 465     LEU A   168                                                      
REMARK 465     GLY A   169                                                      
REMARK 465     SER A   170                                                      
REMARK 465     GLU A   171                                                      
REMARK 465     PRO A   198                                                      
REMARK 465     MET A   199                                                      
REMARK 465     GLY A   200                                                      
REMARK 465     ARG A   201                                                      
REMARK 465     ASP A   323                                                      
REMARK 465     LEU A   324                                                      
REMARK 465     GLU A   325                                                      
REMARK 465     GLY A   326                                                      
REMARK 465     GLY A   327                                                      
REMARK 465     ASP B   141                                                      
REMARK 465     MET B   142                                                      
REMARK 465     ARG B    76                                                      
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     LYS A 197    CG   CD   CE   NZ                                   
REMARK 470     ARG A 207    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 208    CG   CD   CE   NZ                                   
REMARK 470     GLN A 283    CG   CD   OE1  NE2                                  
REMARK 470     GLU A 284    CG   CD   OE1  OE2                                  
REMARK 470     ARG B 143    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG B  75    CG   CD   NE   CZ   NH1  NH2                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OD2  ASP A   241     O    HOH A   501              1.81            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   OE1  GLU B   151    ZN     ZN A   404     8544     1.50            
REMARK 500   SG   CYS A   286     SG   CYS A   286     3455     1.66            
REMARK 500   OE2  GLU A   322     OE2  GLU B   151     8444     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 282      -73.19   -158.37                                   
REMARK 500    GLN A 283       18.72     92.67                                   
REMARK 500    GLU A 284       45.84   -157.09                                   
REMARK 500    GLN A 309       43.46   -109.70                                   
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 184         0.16    SIDE CHAIN                              
REMARK 500    ARG A 222         0.21    SIDE CHAIN                              
REMARK 500    ARG A 263         0.08    SIDE CHAIN                              
REMARK 500    ARG A 303         0.10    SIDE CHAIN                              
REMARK 500    ARG A 310         0.17    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 401  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 224   NE2                                                    
REMARK 620 2 GLU B 158   OE1  88.0                                              
REMARK 620 3 GLU B 158   OE2 122.6  57.0                                        
REMARK 620 4 ASP A 313   OD1  69.7  18.3  69.4                                  
REMARK 620 5 GLU A 317   OE2  72.2  16.6  71.6   6.3                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 402  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 252   NE2                                                    
REMARK 620 2 ASP A 304   OD1  59.9                                              
REMARK 620 3 HOH A 523   O   108.1 103.8                                        
REMARK 620 4 HOH A 535   O   112.0 129.0 124.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 403  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 286   SG                                                     
REMARK 620 2 HOH A 539   O    82.3                                              
REMARK 620 3 CYS A 286   SG    0.0  82.3                                        
REMARK 620 4 HOH A 539   O    71.5 152.9  71.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 404  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 320   NE2                                                    
REMARK 620 2 GLU A 322   OE1  97.5                                              
REMARK 620 3 GLU B 151   OE2  32.5  74.8                                        
REMARK 620 4 HOH B 205   O   102.6 135.2 102.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 402                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 404                  
DBREF  6QFI A  171   327  UNP    Q07820   MCL1_HUMAN     171    327             
DBREF  6QFI B  141    76  UNP    O43521   B2L11_HUMAN    141    166             
SEQADV 6QFI GLY A  166  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6QFI PRO A  167  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6QFI LEU A  168  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6QFI GLY A  169  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6QFI SER A  170  UNP  Q07820              EXPRESSION TAG                 
SEQRES   1 A  162  GLY PRO LEU GLY SER GLU ASP GLU LEU TYR ARG GLN SER          
SEQRES   2 A  162  LEU GLU ILE ILE SER ARG TYR LEU ARG GLU GLN ALA THR          
SEQRES   3 A  162  GLY ALA LYS ASP THR LYS PRO MET GLY ARG SER GLY ALA          
SEQRES   4 A  162  THR SER ARG LYS ALA LEU GLU THR LEU ARG ARG VAL GLY          
SEQRES   5 A  162  ASP GLY VAL GLN ARG ASN HIS GLU THR ALA PHE GLN GLY          
SEQRES   6 A  162  MET LEU ARG LYS LEU ASP ILE LYS ASN GLU ASP ASP VAL          
SEQRES   7 A  162  LYS SER LEU SER ARG VAL MET ILE HIS VAL PHE SER ASP          
SEQRES   8 A  162  GLY VAL THR ASN TRP GLY ARG ILE VAL THR LEU ILE SER          
SEQRES   9 A  162  PHE GLY ALA PHE VAL ALA LYS HIS LEU LYS THR ILE ASN          
SEQRES  10 A  162  GLN GLU SER CYS ILE GLU PRO LEU ALA GLU SER ILE THR          
SEQRES  11 A  162  ASP VAL LEU VAL ARG THR LYS ARG ASP TRP LEU VAL LYS          
SEQRES  12 A  162  GLN ARG GLY TRP ASP GLY PHE VAL GLU PHE PHE HIS VAL          
SEQRES  13 A  162  GLU ASP LEU GLU GLY GLY                                      
SEQRES   1 B   26  ASP MET ARG PRO GLU ILE TRP ILE ALA GLN GLU LEU ARG          
SEQRES   2 B   26  ARG ILE GLY ASP GLU PHE ASN ALA TYR TYR ALA ARG ARG          
HET     ZN  A 401       1                                                       
HET     ZN  A 402       1                                                       
HET     ZN  A 403       1                                                       
HET     ZN  A 404       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   3   ZN    4(ZN 2+)                                                     
FORMUL   7  HOH   *50(H2 O)                                                     
HELIX    1 AA1 ASP A  172  GLY A  192  1                                  21    
HELIX    2 AA2 GLY A  203  HIS A  224  1                                  22    
HELIX    3 AA3 HIS A  224  ASP A  236  1                                  13    
HELIX    4 AA4 VAL A  243  SER A  255  1                                  13    
HELIX    5 AA5 ASN A  260  ILE A  281  1                                  22    
HELIX    6 AA6 ILE A  287  GLN A  309  1                                  23    
HELIX    7 AA7 GLY A  311  PHE A  319  1                                   9    
HELIX    8 AA8 PRO B  144  ALA B   74  1                                  21    
LINK         NE2 HIS A 224                ZN    ZN A 401     1555   1555  1.91  
LINK         NE2 HIS A 252                ZN    ZN A 402     1555   1555  2.05  
LINK         SG  CYS A 286                ZN    ZN A 403     1555   1555  2.93  
LINK         NE2 HIS A 320                ZN    ZN A 404     1555   1555  2.11  
LINK         OE1 GLU A 322                ZN    ZN A 404     1555   1555  1.98  
LINK         OE1 GLU B 158                ZN    ZN A 401     1555   1555  2.28  
LINK         OE2 GLU B 158                ZN    ZN A 401     1555   1555  2.40  
LINK        ZN    ZN A 403                 O   HOH A 539     1555   1555  2.02  
LINK         SG  CYS A 286                ZN    ZN A 403     1555   3455  2.93  
LINK         OD1 ASP A 304                ZN    ZN A 402     1555   2455  1.90  
LINK         OD1 ASP A 313                ZN    ZN A 401     1555   8444  1.76  
LINK         OE2 GLU A 317                ZN    ZN A 401     1555   8444  2.15  
LINK         OE2 GLU B 151                ZN    ZN A 404     1555   8544  2.13  
LINK        ZN    ZN A 402                 O   HOH A 523     1555   2455  2.43  
LINK        ZN    ZN A 402                 O   HOH A 535     1555   2455  2.66  
LINK        ZN    ZN A 403                 O   HOH A 539     1555   3455  2.01  
LINK        ZN    ZN A 404                 O   HOH B 205     1555   8444  2.65  
SITE     1 AC1  4 HIS A 224  ASP A 313  GLU A 317  GLU B 158                    
SITE     1 AC2  4 HIS A 252  ASP A 304  HOH A 523  HOH A 535                    
SITE     1 AC3  3 CYS A 286  HOH A 538  HOH A 539                               
SITE     1 AC4  4 HIS A 320  GLU A 322  GLU B 151  HOH B 205                    
CRYST1   52.753   71.700  117.678  90.00  90.00  90.00 I 2 2 2       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      0.018956  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013947  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008498        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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