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Database: PDB
Entry: 4HW4
LinkDB: 4HW4
Original site: 4HW4 
HEADER    APOPTOSIS                               07-NOV-12   4HW4              
TITLE     DISCOVERY OF POTENT MCL-1 INHIBITORS USING FRAGMENT-BASED METHODS AND 
TITLE    2 STRUCTURE-BASED DESIGN                                               
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: MCL-1 BH3 PEPTIDE;                                         
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 OTHER_DETAILS: SYNTHETIC PEPTIDE                                     
KEYWDS    ANTI-APOPTOTIC PROTEIN, BH3 PEPTIDES, APOPTOSIS                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.FRIBERG,B.ZHAO                                                      
REVDAT   2   06-MAR-13 4HW4    1       JRNL                                     
REVDAT   1   09-JAN-13 4HW4    0                                                
JRNL        AUTH   A.FRIBERG,D.VIGIL,B.ZHAO,R.N.DANIELS,J.P.BURKE,              
JRNL        AUTH 2 P.M.GARCIA-BARRANTES,D.CAMPER,B.A.CHAUDER,T.LEE,             
JRNL        AUTH 3 E.T.OLEJNICZAK,S.W.FESIK                                     
JRNL        TITL   DISCOVERY OF POTENT MYELOID CELL LEUKEMIA 1 (MCL-1)          
JRNL        TITL 2 INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED  
JRNL        TITL 3 DESIGN.                                                      
JRNL        REF    J.MED.CHEM.                   V.  56    15 2013              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   23244564                                                     
JRNL        DOI    10.1021/JM301448P                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.53 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8_1069)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ENGH & HUBER                                  
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.53                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.74                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.380                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 49292                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.140                           
REMARK   3   R VALUE            (WORKING SET) : 0.137                           
REMARK   3   FREE R VALUE                     : 0.184                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.060                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2495                            
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 34.7534 -  4.0073    0.99     2684   144  0.1659 0.1674        
REMARK   3     2  4.0073 -  3.1814    1.00     2640   133  0.1304 0.1641        
REMARK   3     3  3.1814 -  2.7794    1.00     2614   128  0.1400 0.1686        
REMARK   3     4  2.7794 -  2.5254    1.00     2601   152  0.1302 0.2016        
REMARK   3     5  2.5254 -  2.3444    1.00     2625   144  0.1268 0.1754        
REMARK   3     6  2.3444 -  2.2062    1.00     2582   143  0.1177 0.1754        
REMARK   3     7  2.2062 -  2.0958    1.00     2597   116  0.1129 0.1888        
REMARK   3     8  2.0958 -  2.0045    1.00     2604   142  0.1218 0.1893        
REMARK   3     9  2.0045 -  1.9274    1.00     2587   140  0.1246 0.1833        
REMARK   3    10  1.9274 -  1.8609    1.00     2552   157  0.1259 0.1949        
REMARK   3    11  1.8609 -  1.8027    1.00     2625   149  0.1262 0.1954        
REMARK   3    12  1.8027 -  1.7512    1.00     2580   148  0.1288 0.2188        
REMARK   3    13  1.7512 -  1.7051    1.00     2570   124  0.1372 0.2051        
REMARK   3    14  1.7051 -  1.6635    1.00     2568   144  0.1418 0.2038        
REMARK   3    15  1.6635 -  1.6257    1.00     2597   135  0.1490 0.2328        
REMARK   3    16  1.6257 -  1.5911    1.00     2627   131  0.1527 0.2340        
REMARK   3    17  1.5911 -  1.5592    1.00     2542   133  0.1694 0.2471        
REMARK   3    18  1.5592 -  1.5298    0.99     2602   132  0.1942 0.2524        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
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)     : 0.140            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.410           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
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      :  0.008           2697                                  
REMARK   3   ANGLE     :  1.005           3621                                  
REMARK   3   CHIRALITY :  0.053            404                                  
REMARK   3   PLANARITY :  0.005            467                                  
REMARK   3   DIHEDRAL  : 13.175           1017                                  
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 4HW4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-NOV-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB075993.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-JUN-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : 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) : 0.97856                            
REMARK 200  MONOCHROMATOR                  : SAGITALLY FOCUSED SI(111)          
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 300 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 49398                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.530                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.04700                            
REMARK 200  R SYM                      (I) : 0.04200                            
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) : 1.53                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.56                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.31300                            
REMARK 200  R SYM FOR SHELL            (I) : 0.40800                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.460                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.15                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25% PEG3350, 0.2M NACL, 0.1M BIS-TRIS,   
REMARK 280  PH 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       24.17650            
REMARK 290   SMTRY3   2  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: 1830 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8650 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -13.0 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: 1830 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 7830 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 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     GLU A   325                                                      
REMARK 465     GLY A   326                                                      
REMARK 465     GLY A   327                                                      
REMARK 465     ALA B   193                                                      
REMARK 465     LYS B   194                                                      
REMARK 465     ASP B   195                                                      
REMARK 465     THR B   196                                                      
REMARK 465     LYS B   197                                                      
REMARK 465     PRO B   198                                                      
REMARK 465     MET B   199                                                      
REMARK 465     GLY B   200                                                      
REMARK 465     ARG B   201                                                      
REMARK 465     SER B   202                                                      
REMARK 465     GLU B   322                                                      
REMARK 465     ASP B   323                                                      
REMARK 465     LEU B   324                                                      
REMARK 465     GLU B   325                                                      
REMARK 465     GLY B   326                                                      
REMARK 465     GLY B   327                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A 322    CG   CD   OE1  OE2                                  
REMARK 470     ASP A 323    CG   OD1  OD2                                       
REMARK 470     LEU A 324    CG   CD1  CD2                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    ILE A   281     O    HOH A   607              1.82            
REMARK 500   O    HOH A   437     O    HOH A   607              1.88            
REMARK 500   O    HOH C   121     O    HOH C   123              1.88            
REMARK 500   O    HOH A   571     O    HOH B   485              1.88            
REMARK 500   O    HOH A   611     O    HOH B   505              1.90            
REMARK 500   O    HOH A   597     O    HOH A   600              1.93            
REMARK 500   O    HOH A   594     O    HOH A   602              1.96            
REMARK 500   O    HOH A   606     O    HOH A   609              1.97            
REMARK 500   O    HOH B   487     O    HOH B   488              1.98            
REMARK 500   O    HOH B   517     O    HOH D   113              1.99            
REMARK 500   O    HOH A   569     O    HOH A   599              2.00            
REMARK 500   O    THR B   191     O    HOH B   518              2.01            
REMARK 500   O    HOH A   591     O    HOH A   600              2.03            
REMARK 500   O    HOH A   545     O    HOH A   577              2.10            
REMARK 500   O    GLY B   203     O    HOH B   492              2.14            
REMARK 500   O    HOH C   128     O    HOH C   130              2.15            
REMARK 500   C    ASN A   282     O    HOH A   607              2.15            
REMARK 500   C    THR B   191     O    HOH B   518              2.17            
REMARK 500   O    HOH B   490     O    HOH B   508              2.18            
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   O    HOH B   515     O    HOH D   124     2454     1.45            
REMARK 500   O    HOH A   575     O    HOH C   116     2455     1.81            
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    ARG A 300      -70.05   -124.53                                   
REMARK 500    THR B 191     -114.07   -112.78                                   
REMARK 500    ARG B 310       30.35     70.73                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4HW2   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4HW3   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4HW4   RELATED DB: PDB                                   
DBREF  4HW4 A  172   327  UNP    Q07820   MCL1_HUMAN     172    327             
DBREF  4HW4 B  172   327  UNP    Q07820   MCL1_HUMAN     172    327             
DBREF  4HW4 C    0    17  PDB    4HW4     4HW4             0     17             
DBREF  4HW4 D    0    17  PDB    4HW4     4HW4             0     17             
SEQADV 4HW4 GLY A  171  UNP  Q07820              EXPRESSION TAG                 
SEQADV 4HW4 GLY B  171  UNP  Q07820              EXPRESSION TAG                 
SEQRES   1 A  157  GLY ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE SER          
SEQRES   2 A  157  ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP THR          
SEQRES   3 A  157  LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS ALA          
SEQRES   4 A  157  LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN ARG          
SEQRES   5 A  157  ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS LEU          
SEQRES   6 A  157  ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER ARG          
SEQRES   7 A  157  VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN TRP          
SEQRES   8 A  157  GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE VAL          
SEQRES   9 A  157  ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS ILE          
SEQRES  10 A  157  GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL ARG          
SEQRES  11 A  157  THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP ASP          
SEQRES  12 A  157  GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU GLU GLY          
SEQRES  13 A  157  GLY                                                          
SEQRES   1 B  157  GLY ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE SER          
SEQRES   2 B  157  ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP THR          
SEQRES   3 B  157  LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS ALA          
SEQRES   4 B  157  LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN ARG          
SEQRES   5 B  157  ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS LEU          
SEQRES   6 B  157  ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER ARG          
SEQRES   7 B  157  VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN TRP          
SEQRES   8 B  157  GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE VAL          
SEQRES   9 B  157  ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS ILE          
SEQRES  10 B  157  GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL ARG          
SEQRES  11 B  157  THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP ASP          
SEQRES  12 B  157  GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU GLU GLY          
SEQRES  13 B  157  GLY                                                          
SEQRES   1 C   18  ACE ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL          
SEQRES   2 C   18  GLN ARG ASN HIS NH2                                          
SEQRES   1 D   18  ACE ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL          
SEQRES   2 D   18  GLN ARG ASN HIS NH2                                          
HET    ACE  C   0       3                                                       
HET    NH2  C  17       1                                                       
HET    ACE  D   0       3                                                       
HET    NH2  D  17       1                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     NH2 AMINO GROUP                                                      
FORMUL   3  ACE    2(C2 H4 O)                                                   
FORMUL   3  NH2    2(H2 N)                                                      
FORMUL   5  HOH   *387(H2 O)                                                    
HELIX    1   1 ASP A  172  GLY A  192  1                                  21    
HELIX    2   2 SER A  202  HIS A  224  1                                  23    
HELIX    3   3 HIS A  224  ASP A  236  1                                  13    
HELIX    4   4 ASN A  239  PHE A  254  1                                  16    
HELIX    5   5 SER A  255  GLY A  257  5                                   3    
HELIX    6   6 ASN A  260  ILE A  281  1                                  22    
HELIX    7   7 GLN A  283  SER A  285  5                                   3    
HELIX    8   8 CYS A  286  ARG A  300  1                                  15    
HELIX    9   9 LYS A  302  GLN A  309  1                                   8    
HELIX   10  10 ARG A  310  HIS A  320  1                                  11    
HELIX   11  11 ASP B  172  THR B  191  1                                  20    
HELIX   12  12 ALA B  204  HIS B  224  1                                  21    
HELIX   13  13 HIS B  224  ASP B  236  1                                  13    
HELIX   14  14 ASN B  239  PHE B  254  1                                  16    
HELIX   15  15 SER B  255  GLY B  257  5                                   3    
HELIX   16  16 ASN B  260  ILE B  281  1                                  22    
HELIX   17  17 GLN B  283  SER B  285  5                                   3    
HELIX   18  18 CYS B  286  LYS B  302  1                                  17    
HELIX   19  19 LYS B  302  GLN B  309  1                                   8    
HELIX   20  20 ARG B  310  PHE B  319  1                                  10    
HELIX   21  21 ALA C    1  HIS C   16  1                                  16    
HELIX   22  22 ALA D    1  HIS D   16  1                                  16    
LINK         C   ACE C   0                 N   ALA C   1     1555   1555  1.35  
LINK         C   HIS C  16                 N   NH2 C  17     1555   1555  1.34  
LINK         C   ACE D   0                 N   ALA D   1     1555   1555  1.33  
LINK         C   HIS D  16                 N   NH2 D  17     1555   1555  1.33  
CRYST1   50.070   48.353   68.183  90.00  93.83  90.00 P 1 21 1      4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.019972  0.000000  0.001335        0.00000                         
SCALE2      0.000000  0.020681  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014699        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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