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Database: PDB
Entry: 6MBD
LinkDB: 6MBD
Original site: 6MBD 
HEADER    APOPTOSIS                               29-AUG-18   6MBD              
TITLE     HUMAN MCL-1 IN COMPLEX WITH THE DESIGNED PEPTIDE DM1                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN MCL- 
COMPND   3 1;                                                                   
COMPND   4 CHAIN: A, B;                                                         
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: DM1;                                                       
COMPND  10 CHAIN: C, D;                                                         
COMPND  11 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;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
SOURCE  11 ORGANISM_TAXID: 32630                                                
KEYWDS    ANTI-APOPTOTIC BCL-2, INHIBITOR, DESIGN, APOPTOSIS                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.M.JENSON,A.E.KEATING                                                
REVDAT   3   01-JAN-20 6MBD    1       REMARK                                   
REVDAT   2   10-APR-19 6MBD    1       JRNL                                     
REVDAT   1   06-MAR-19 6MBD    0                                                
JRNL        AUTH   V.FRAPPIER,J.M.JENSON,J.ZHOU,G.GRIGORYAN,A.E.KEATING         
JRNL        TITL   TERTIARY STRUCTURAL MOTIF SEQUENCE STATISTICS ENABLE FACILE  
JRNL        TITL 2 PREDICTION AND DESIGN OF PEPTIDES THAT BIND ANTI-APOPTOTIC   
JRNL        TITL 3 BFL-1 AND MCL-1.                                             
JRNL        REF    STRUCTURE                     V.  27   606 2019              
JRNL        REFN                   ISSN 1878-4186                               
JRNL        PMID   30773399                                                     
JRNL        DOI    10.1016/J.STR.2019.01.008                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.13_2998                                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 24.30                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 27683                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.199                           
REMARK   3   R VALUE            (WORKING SET) : 0.196                           
REMARK   3   FREE R VALUE                     : 0.240                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1993                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 24.2994 -  4.6784    1.00     2050   160  0.1975 0.2226        
REMARK   3     2  4.6784 -  3.7176    1.00     1957   153  0.1584 0.1908        
REMARK   3     3  3.7176 -  3.2490    1.00     1931   146  0.1695 0.2120        
REMARK   3     4  3.2490 -  2.9525    1.00     1911   153  0.2141 0.2397        
REMARK   3     5  2.9525 -  2.7412    1.00     1891   155  0.2142 0.2999        
REMARK   3     6  2.7412 -  2.5797    1.00     1900   148  0.2176 0.2874        
REMARK   3     7  2.5797 -  2.4507    1.00     1922   134  0.2103 0.2833        
REMARK   3     8  2.4507 -  2.3441    1.00     1882   159  0.1959 0.2493        
REMARK   3     9  2.3441 -  2.2539    1.00     1898   143  0.1988 0.2519        
REMARK   3    10  2.2539 -  2.1762    1.00     1879   147  0.1990 0.2723        
REMARK   3    11  2.1762 -  2.1082    1.00     1888   147  0.2091 0.2414        
REMARK   3    12  2.1082 -  2.0479    0.96     1790   146  0.2240 0.2791        
REMARK   3    13  2.0479 -  1.9941    0.84     1583   126  0.2694 0.3269        
REMARK   3    14  1.9941 -  1.9454    0.63     1208    76  0.3329 0.3700        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.230            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.710           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 29.58                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 39.65                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6MBD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-AUG-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000236581.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-JAN-18                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : OTHER                              
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU SATURN 944                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27789                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
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     (%) : 96.2                               
REMARK 200  DATA REDUNDANCY                : 7.700                              
REMARK 200  R MERGE                    (I) : 0.12900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.0000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.98                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 63.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.88700                            
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: PHASER                                                
REMARK 200 STARTING MODEL: 3PK1                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.91                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.36                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25% PEG 3350, 50 MM BIS-TRIS PH 8.5,     
REMARK 280  50 MM NH4CH3CO2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K    
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       32.39600            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       42.42650            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       34.86650            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       42.42650            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       32.39600            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       34.86650            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1870 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8980 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C                                  
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1860 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 9300 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, D                                  
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     LEU B   324                                                      
REMARK 465     ACE C    -4                                                      
REMARK 465     NH2 C    20                                                      
REMARK 465     ACE D    -3                                                      
REMARK 465     NH2 D    21                                                      
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      112.59   -168.51                                   
REMARK 500    HIS A 320       59.27     32.92                                   
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 402  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 224   NE2                                                    
REMARK 620 2 GLU C  13   OE1 103.7                                              
REMARK 620 3 GLU C  13   OE2 163.5  66.1                                        
REMARK 620 4 HIS B 320   NE2 107.3  16.3  66.8                                  
REMARK 620 N                    1     2     3                                   
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 224   NE2                                                    
REMARK 620 2 HIS B 320   NE2  72.3                                              
REMARK 620 3 GLU B 322   OE1  73.5   3.0                                        
REMARK 620 N                    1     2                                         
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 HIS A 252   NE2                                                    
REMARK 620 2 ASP B 304   OD1 116.1                                              
REMARK 620 3 ASP B 304   OD2 101.6  55.4                                        
REMARK 620 4 LYS C   1   NZ  116.8 126.5 118.7                                  
REMARK 620 5 HOH B 558   O    94.8  87.0 142.4  81.9                            
REMARK 620 N                    1     2     3     4                             
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 ASP A 304   OD1                                                    
REMARK 620 2 HIS B 252   NE2 118.1                                              
REMARK 620 3 HOH A 501   O   100.0  73.4                                        
REMARK 620 N                    1     2                                         
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   O                                                      
REMARK 620 2 HIS A 320   ND1  93.8                                              
REMARK 620 3 GLY A 170   N    37.8  59.7                                        
REMARK 620 4 GLY A 170   O    35.2  61.0   3.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B 402  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP B 236   OD1                                                    
REMARK 620 2 GLU A 240   OE2  61.8                                              
REMARK 620 3 CYS A 286   SG   62.4   4.7                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B 401  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B 277   NE2                                                    
REMARK 620 2 HOH B 546   O    86.7                                              
REMARK 620 3 HOH B 565   O   119.0 101.7                                        
REMARK 620 4 HOH A 514   O    94.8 162.0  93.3                                  
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                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN B 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN B 402                  
DBREF  6MBD A  172   324  UNP    Q07820   MCL1_HUMAN     172    324             
DBREF  6MBD B  172   324  UNP    Q07820   MCL1_HUMAN     172    324             
DBREF  6MBD C   -4    20  PDB    6MBD     6MBD            -4     20             
DBREF  6MBD D   -3    21  PDB    6MBD     6MBD            -3     21             
SEQADV 6MBD GLY A  170  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6MBD SER A  171  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6MBD GLY B  170  UNP  Q07820              EXPRESSION TAG                 
SEQADV 6MBD SER B  171  UNP  Q07820              EXPRESSION TAG                 
SEQRES   1 A  155  GLY SER ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE          
SEQRES   2 A  155  SER ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP          
SEQRES   3 A  155  THR LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS          
SEQRES   4 A  155  ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN          
SEQRES   5 A  155  ARG ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS          
SEQRES   6 A  155  LEU ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER          
SEQRES   7 A  155  ARG VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN          
SEQRES   8 A  155  TRP GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE          
SEQRES   9 A  155  VAL ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS          
SEQRES  10 A  155  ILE GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL          
SEQRES  11 A  155  ARG THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP          
SEQRES  12 A  155  ASP GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU              
SEQRES   1 B  155  GLY SER ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE          
SEQRES   2 B  155  SER ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP          
SEQRES   3 B  155  THR LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS          
SEQRES   4 B  155  ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN          
SEQRES   5 B  155  ARG ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS          
SEQRES   6 B  155  LEU ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER          
SEQRES   7 B  155  ARG VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN          
SEQRES   8 B  155  TRP GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE          
SEQRES   9 B  155  VAL ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS          
SEQRES  10 B  155  ILE GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL          
SEQRES  11 B  155  ARG THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP          
SEQRES  12 B  155  ASP GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU              
SEQRES   1 C   25  ACE ALA PRO LYS GLU LYS GLU VAL ALA GLU THR LEU ARG          
SEQRES   2 C   25  LYS ILE GLY GLU GLU ILE ASN GLU ALA LEU LYS NH2              
SEQRES   1 D   25  ACE ALA PRO LYS GLU LYS GLU VAL ALA GLU THR LEU ARG          
SEQRES   2 D   25  LYS ILE GLY GLU GLU ILE ASN GLU ALA LEU LYS NH2              
HET     ZN  A 401       1                                                       
HET     ZN  A 402       2                                                       
HET     ZN  A 403       1                                                       
HET     ZN  A 404       1                                                       
HET     ZN  B 401       1                                                       
HET     ZN  B 402       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   5   ZN    6(ZN 2+)                                                     
FORMUL  11  HOH   *193(H2 O)                                                    
HELIX    1 AA1 ASP A  172  GLY A  192  1                                  21    
HELIX    2 AA2 SER A  202  HIS A  224  1                                  23    
HELIX    3 AA3 HIS A  224  ASP A  236  1                                  13    
HELIX    4 AA4 VAL A  243  PHE A  254  1                                  12    
HELIX    5 AA5 SER A  255  GLY A  257  5                                   3    
HELIX    6 AA6 ASN A  260  ASN A  282  1                                  23    
HELIX    7 AA7 ILE A  287  GLN A  309  1                                  23    
HELIX    8 AA8 ARG A  310  HIS A  320  1                                  11    
HELIX    9 AA9 ASP B  172  GLY B  192  1                                  21    
HELIX   10 AB1 SER B  202  HIS B  224  1                                  23    
HELIX   11 AB2 HIS B  224  ASP B  236  1                                  13    
HELIX   12 AB3 VAL B  243  PHE B  254  1                                  12    
HELIX   13 AB4 SER B  255  GLY B  257  5                                   3    
HELIX   14 AB5 ASN B  260  ASN B  282  1                                  23    
HELIX   15 AB6 ILE B  287  GLN B  309  1                                  23    
HELIX   16 AB7 ARG B  310  PHE B  319  1                                  10    
HELIX   17 AB8 PRO C   -2  LYS C   19  1                                  22    
HELIX   18 AB9 PRO D   -1  LYS D   20  1                                  22    
LINK         NE2 HIS A 224                ZN  A ZN A 402     1555   1555  2.11  
LINK         NE2 HIS A 224                ZN  B ZN A 402     1555   1555  2.38  
LINK         NE2 HIS A 252                ZN    ZN A 403     1555   1555  2.14  
LINK         OD1 ASP A 304                ZN    ZN A 401     1555   1555  2.20  
LINK         O   HIS A 320                ZN    ZN A 404     1555   1555  2.19  
LINK         ND1 HIS A 320                ZN    ZN A 404     1555   1555  1.94  
LINK         OD1 ASP B 236                ZN    ZN B 402     1555   1555  2.15  
LINK         NE2 HIS B 252                ZN    ZN A 401     1555   1555  2.14  
LINK         NE2 HIS B 277                ZN    ZN B 401     1555   1555  1.96  
LINK         OD1 ASP B 304                ZN    ZN A 403     1555   1555  2.06  
LINK         OD2 ASP B 304                ZN    ZN A 403     1555   1555  2.56  
LINK         NZ  LYS C   1                ZN    ZN A 403     1555   1555  2.39  
LINK         OE1 GLU C  13                ZN  A ZN A 402     1555   1555  2.02  
LINK         OE2 GLU C  13                ZN  A ZN A 402     1555   1555  2.00  
LINK        ZN    ZN A 401                 O   HOH A 501     1555   1555  2.25  
LINK        ZN    ZN A 403                 O   HOH B 558     1555   1555  2.41  
LINK        ZN    ZN B 401                 O   HOH B 546     1555   1555  2.56  
LINK        ZN    ZN B 401                 O   HOH B 565     1555   1555  2.08  
LINK         N   GLY A 170                ZN    ZN A 404     1555   3444  1.85  
LINK         O   GLY A 170                ZN    ZN A 404     1555   3444  2.20  
LINK         OE2 GLU A 240                ZN    ZN B 402     1555   4545  1.85  
LINK         SG  CYS A 286                ZN    ZN B 402     1555   4545  2.23  
LINK         NE2 HIS B 320                ZN  A ZN A 402     1555   4455  2.28  
LINK         NE2 HIS B 320                ZN  B ZN A 402     1555   4455  2.41  
LINK         OE1 GLU B 322                ZN  B ZN A 402     1555   4455  2.21  
LINK        ZN    ZN B 401                 O   HOH A 514     1555   4445  2.55  
SITE     1 AC1  5 ASP A 304  HOH A 501  HOH A 574  HIS B 252                    
SITE     2 AC1  5 LYS D   2                                                     
SITE     1 AC2  4 HIS A 224  HIS B 320  GLU B 322  GLU C  13                    
SITE     1 AC3  5 HIS A 252  ASP B 304  HOH B 558  LYS C   1                    
SITE     2 AC3  5 GLU C   5                                                     
SITE     1 AC4  2 GLY A 170  HIS A 320                                          
SITE     1 AC5  5 HOH A 514  HOH A 577  HIS B 277  HOH B 546                    
SITE     2 AC5  5 HOH B 565                                                     
SITE     1 AC6  4 GLU A 240  CYS A 286  ASP B 236  LYS B 238                    
CRYST1   64.792   69.733   84.853  90.00  90.00  90.00 P 21 21 21    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      0.015434  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014340  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011785        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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