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Database: PDB
Entry: 4J7D
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Original site: 4J7D 
HEADER    LIGASE/ANTAGONIST                       13-FEB-13   4J7D              
TITLE     THE 1.25A CRYSTAL STRUCTURE OF HUMANIZED XENOPUS MDM2 WITH A NUTLIN   
TITLE    2 FRAGMENT, RO5045331                                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: E3 UBIQUITIN-PROTEIN LIGASE MDM2;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN (UNP RESIDUES 21-105);                   
COMPND   5 SYNONYM: DOUBLE MINUTE 2 PROTEIN, XDM2, P53-BINDING PROTEIN MDM2;    
COMPND   6 EC: 6.3.2.-;                                                         
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: XENOPUS LAEVIS;                                 
SOURCE   3 ORGANISM_COMMON: CLAWED FROG,COMMON PLATANNA,PLATANNA;               
SOURCE   4 ORGANISM_TAXID: 8355;                                                
SOURCE   5 GENE: MDM2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PUBS 520                                  
KEYWDS    PROTEIN-PROTEIN INTERACTION, E3 UBIQUITIN LIGASE, LIGASE-ANTAGONIST   
KEYWDS   2 COMPLEX, P53, IMIDAZOLINE, NUCLEUS                                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.JANSON,C.LUKACS,B.GRAVES                                            
REVDAT   2   24-SEP-14 4J7D    1       JRNL                                     
REVDAT   1   07-AUG-13 4J7D    0                                                
JRNL        AUTH   D.C.FRY,C.WARTCHOW,B.GRAVES,C.JANSON,C.LUKACS,U.KAMMLOTT,    
JRNL        AUTH 2 C.BELUNIS,S.PALME,C.KLEIN,B.VU                               
JRNL        TITL   DECONSTRUCTION OF A NUTLIN: DISSECTING THE BINDING           
JRNL        TITL 2 DETERMINANTS OF A POTENT PROTEIN-PROTEIN INTERACTION         
JRNL        TITL 3 INHIBITOR.                                                   
JRNL        REF    ACS MED CHEM LETT             V.   4   660 2013              
JRNL        REFN                   ISSN 1948-5875                               
JRNL        PMID   24900726                                                     
JRNL        DOI    10.1021/ML400062C                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   C.TOVAR,B.GRAVES,K.PACKMAN,Z.FILIPOVIC,B.HIGGINS,M.XIA,      
REMARK   1  AUTH 2 C.TARDELL,R.GARRIDO,E.LEE,K.KOLINSKY,K.-H.TO,M.LINN,         
REMARK   1  AUTH 3 F.PODLASKI,P.WOVKULICH,B.VU,L.T.VASSILEV                     
REMARK   1  TITL   MDM2 SMALL MOLECULE ANTAGONIST RG7112 ACTIVATES P53          
REMARK   1  TITL 2 SIGNALING AND REGRESSES HUMAN TUMORS IN PRECLINICAL CANCER   
REMARK   1  TITL 3 MODELS                                                       
REMARK   1  REF    TO BE PUBLISHED                            2013              
REMARK   1  REFN                                                                
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   B.VU,P.WOVKULICH,G.PIZZOLATO,A.LOVEY,Q.DING,N.JIANG,         
REMARK   1  AUTH 2 J.-J.LIU,C.ZHAO,K.GLENN,Y.WEN,C.TOVAR,T.THOMPSON,K.PACKMAN,  
REMARK   1  AUTH 3 L.VASSILEV,B.GRAVES                                          
REMARK   1  TITL   DISCOVERY OF RG7112: A SMALL-MOLECULE MDM2 ANTAGONIST IN     
REMARK   1  TITL 2 CLINICAL DEVELOPMENT                                         
REMARK   1  REF    TO BE PUBLISHED                                              
REMARK   1  REFN                                                                
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   L.T.VASSILEV,B.T.VU,B.GRAVES,D.CARVAJAL,F.PODLASKI,          
REMARK   1  AUTH 2 Z.FILIPOVIC,N.KONG,U.KAMMLOTT,C.LUKACS,C.KLEIN,N.FOTOUHI,    
REMARK   1  AUTH 3 E.A.LIU                                                      
REMARK   1  TITL   IN VIVO ACTIVATION OF THE P53 PATHWAY BY SMALL-MOLECULE      
REMARK   1  TITL 2 ANTAGONISTS OF MDM2.                                         
REMARK   1  REF    SCIENCE                       V. 303   844 2004              
REMARK   1  REFN                   ISSN 0036-8075                               
REMARK   1  PMID   14704432                                                     
REMARK   1  DOI    10.1126/SCIENCE.1092472                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.25 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2005                                             
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,ACCELRYS                   
REMARK   3               : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,            
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.25                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.51                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 902998.510                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 99.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 23656                          
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) : 0.194                           
REMARK   3   R VALUE            (WORKING SET) : 0.192                           
REMARK   3   FREE R VALUE                     : 0.224                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1183                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.1990               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.1980               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.230                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.000                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 1183                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0070               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 23656                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.25                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.33                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 97.80                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3622                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2140                       
REMARK   3   BIN FREE R VALUE                    : 0.2530                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.10                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 193                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.018                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 698                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 44                                      
REMARK   3   SOLVENT ATOMS            : 125                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 10.80                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.90                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.06000                                              
REMARK   3    B22 (A**2) : 0.42000                                              
REMARK   3    B33 (A**2) : -1.48000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.13                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.07                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.15                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.04                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.003                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.000                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 20.400                          
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.750                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.040 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.560 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.260 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.140 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.34                                                 
REMARK   3   BSOL        : 34.48                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARA                               
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  4  : RO5045331.PRX                                  
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  4   : RO5045331.TPX                                  
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4J7D COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-MAR-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB077688.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-SEP-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 80                                 
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X10SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27483                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.170                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.2                               
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : 0.04400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.9000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.17                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.24                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 90.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.47100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.18                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 40-50% SATURATED AMMONIUM SULFATE,       
REMARK 280  0.1M MES, PH 6.5, 5% PEG200, VAPOR DIFFUSION, HANGING DROP,         
REMARK 280  TEMPERATURE 278K                                                    
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       15.81950            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       34.51350            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       19.07900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       34.51350            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       15.81950            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       19.07900            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 300 REMARK: N-TERMINAL FRAGMENT EXISTS AS A MONOMER BUT FULL-LENGTH      
REMARK 300 PROTEIN WOULD BE A DIMER                                             
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE I31 A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 203                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4IPF   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH RG7112                                             
REMARK 900 RELATED ID: 4J3E   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH NUTLIN-3                                           
REMARK 900 RELATED ID: 4J74   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH A DIFFERENT FRAGMENT - RO0503918                   
REMARK 900 RELATED ID: 4J7E   RELATED DB: PDB                                   
DBREF  4J7D A   21   105  UNP    P56273   MDM2_XENLA      21    105             
SEQADV 4J7D MET A   20  UNP  P56273              INITIATING METHIONINE          
SEQADV 4J7D LEU A   50  UNP  P56273    ILE    50 ENGINEERED MUTATION            
SEQADV 4J7D HIS A   92  UNP  P56273    PRO    92 ENGINEERED MUTATION            
SEQADV 4J7D ILE A   95  UNP  P56273    LEU    95 ENGINEERED MUTATION            
SEQRES   1 A   86  MET GLU LYS LEU VAL GLN PRO THR PRO LEU LEU LEU SER          
SEQRES   2 A   86  LEU LEU LYS SER ALA GLY ALA GLN LYS GLU THR PHE THR          
SEQRES   3 A   86  MET LYS GLU VAL LEU TYR HIS LEU GLY GLN TYR ILE MET          
SEQRES   4 A   86  ALA LYS GLN LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL          
SEQRES   5 A   86  HIS CYS SER ASN ASP PRO LEU GLY GLU LEU PHE GLY VAL          
SEQRES   6 A   86  GLN GLU PHE SER VAL LYS GLU HIS ARG ARG ILE TYR ALA          
SEQRES   7 A   86  MET ILE SER ARG ASN LEU VAL SER                              
HET    I31  A 201      34                                                       
HET    SO4  A 202       5                                                       
HET    SO4  A 203       5                                                       
HETNAM     I31 (4S,5R)-2-(4-TERT-BUTYL-2-ETHOXYPHENYL)-4,5-BIS(4-               
HETNAM   2 I31  CHLOROPHENYL)-4,5-DIMETHYL-4,5-DIHYDRO-1H-IMIDAZOLE             
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  I31    C29 H32 CL2 N2 O                                             
FORMUL   3  SO4    2(O4 S 2-)                                                   
FORMUL   5  HOH   *125(H2 O)                                                    
HELIX    1   1 THR A   27  ALA A   37  1                                  11    
HELIX    2   2 MET A   46  GLN A   61  1                                  16    
HELIX    3   3 ASP A   76  GLY A   83  1                                   8    
HELIX    4   4 GLU A   91  ARG A  101  1                                  11    
SHEET    1   A 2 LEU A  23  VAL A  24  0                                        
SHEET    2   A 2 PHE A  44  THR A  45 -1  O  PHE A  44   N  VAL A  24           
SHEET    1   B 2 ILE A  70  HIS A  72  0                                        
SHEET    2   B 2 GLU A  86  SER A  88 -1  O  PHE A  87   N  VAL A  71           
SITE     1 AC1 12 SER A  36  LEU A  50  MET A  58  ALA A  59                    
SITE     2 AC1 12 LYS A  60  GLN A  61  HIS A  69  VAL A  89                    
SITE     3 AC1 12 HIS A  92  TYR A  96  HOH A 302  HOH A 309                    
SITE     1 AC2  5 PRO A  28  LEU A  29  ARG A  93  ARG A  94                    
SITE     2 AC2  5 HOH A 365                                                     
SITE     1 AC3  8 LYS A  41  GLU A  42  THR A  43  HIS A  69                    
SITE     2 AC3  8 SER A  88  HOH A 328  HOH A 359  HOH A 383                    
CRYST1   31.639   38.158   69.027  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.031607  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.026207  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014487        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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