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Database: PDB
Entry: 4J3E
LinkDB: 4J3E
Original site: 4J3E 
HEADER    LIGASE/ANTAGONIST                       05-FEB-13   4J3E              
TITLE     THE 1.9A CRYSTAL STRUCTURE OF HUMANIZED XENOPUS MDM2 WITH NUTLIN-3A   
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    MDM2, PROTEIN-PROTEIN INTERACTION, IMIDAZOLINE, LIGASE-ANTAGONIST     
KEYWDS   2 COMPLEX, E3 UBIQUITIN LIGASE, P53, NUCLEUS                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.J.GRAVES,C.M.LUKACS,R.U.KAMMLOTT,R.CROWTHER                         
REVDAT   2   08-OCT-14 4J3E    1       JRNL                                     
REVDAT   1   24-APR-13 4J3E    0                                                
JRNL        AUTH   B.VU,P.WOVKULICH,G.PIZZOLATO,A.LOVEY,Q.DING,N.JIANG,J.J.LIU, 
JRNL        AUTH 2 C.ZHAO,K.GLENN,Y.WEN,C.TOVAR,K.PACKMAN,L.VASSILEV,B.GRAVES   
JRNL        TITL   DISCOVERY OF RG7112: A SMALL-MOLECULE MDM2 INHIBITOR IN      
JRNL        TITL 2 CLINICAL DEVELOPMENT.                                        
JRNL        REF    ACS MED CHEM LETT             V.   4   466 2013              
JRNL        REFN                   ISSN 1948-5875                               
JRNL        PMID   24900694                                                     
JRNL        DOI    10.1021/ML4000657                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   C.TOVAR,B.GRAVES,K.PACKMAN,Z.FILIPOVIC,B.H.XIA,C.TARDELL,    
REMARK   1  AUTH 2 R.GARRIDO,E.LEE,K.KOLINSKY,K.H.TO,M.LINN,F.PODLASKI,         
REMARK   1  AUTH 3 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    CANCER RES.                   V.  73  2587 2013              
REMARK   1  REFN                   ISSN 0008-5472                               
REMARK   1  PMID   23400593                                                     
REMARK   1  DOI    10.1158/0008-5472.CAN-12-2807                                
REMARK   1 REFERENCE 2                                                          
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.    1.91 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) : 1.91                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 24.63                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1199476.880                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 95.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 7488                           
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) : 0.196                           
REMARK   3   R VALUE            (WORKING SET) : 0.194                           
REMARK   3   FREE R VALUE                     : 0.239                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 384                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.012                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.1960               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.1940               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.239                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.100                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 384                  
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0120               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 7488                 
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.91                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.00                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1700                       
REMARK   3   BIN FREE R VALUE                    : 0.2380                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 48                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 698                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 45                                      
REMARK   3   SOLVENT ATOMS            : 128                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 10.10                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.60                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.59000                                             
REMARK   3    B22 (A**2) : -0.39000                                             
REMARK   3    B33 (A**2) : 0.98000                                              
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) : 0.20                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.05                            
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) : 0.26                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.13                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.004                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.100                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 20.900                          
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.130                           
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) : 1.400 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.160 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.240 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.200 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 46.86                                                
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  : RO4435385.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   : RO4435385.TPX                                  
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4J3E COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-FEB-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB077545.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-APR-04                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X8C                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0000                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 7488                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.910                              
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     (%) : 95.3                               
REMARK 200  DATA REDUNDANCY                : 3.800                              
REMARK 200  R MERGE                    (I) : 0.03900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 46.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.91                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.98                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 85.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.06400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 29.800                             
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   (%): 49.70                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.45                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM ADA, PH 6, 50% SATURATED          
REMARK 280  AMMONIUM SULFATE, 5% PEG200, 5 MM DTT RESERVOIR MIXED IN EQUAL      
REMARK 280  VOLUME WITH THE PROTEIN AT 10 MG/ML, VAPOR DIFFUSION, HANGING       
REMARK 280  DROP, TEMPERATURE 278K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       33.58650            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       33.58650            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       21.44350            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       33.82850            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       21.44350            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       33.82850            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       33.58650            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       21.44350            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       33.82850            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       33.58650            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       21.44350            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       33.82850            
REMARK 290   SMTRY3   8  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 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 423  LIES ON A SPECIAL POSITION.                          
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NUT 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 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4IPF   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN COMPLEXED WITH RO5045337                                
REMARK 900 RELATED ID: 1RV1   RELATED DB: PDB                                   
REMARK 900 HUMAN MDM2 COMPLEXED WITH NUTLIN-2                                   
DBREF  4J3E A   21   105  UNP    P56273   MDM2_XENLA      21    105             
SEQADV 4J3E MET A   20  UNP  P56273              INITIATING METHIONINE          
SEQADV 4J3E LEU A   50  UNP  P56273    ILE    50 ENGINEERED MUTATION            
SEQADV 4J3E HIS A   92  UNP  P56273    PRO    92 ENGINEERED MUTATION            
SEQADV 4J3E 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    NUT  A 201      40                                                       
HET    SO4  A 202       5                                                       
HETNAM     NUT 4-({(4S,5R)-4,5-BIS(4-CHLOROPHENYL)-2-[4-METHOXY-2-              
HETNAM   2 NUT  (PROPAN-2-YLOXY)PHENYL]-4,5-DIHYDRO-1H-IMIDAZOL-1-              
HETNAM   3 NUT  YL}CARBONYL)PIPERAZIN-2-ONE                                     
HETNAM     SO4 SULFATE ION                                                      
HETSYN     NUT NUTLIN 3A                                                        
FORMUL   2  NUT    C30 H30 CL2 N4 O4                                            
FORMUL   3  SO4    O4 S 2-                                                      
FORMUL   4  HOH   *128(H2 O)                                                    
HELIX    1   1 THR A   27  ALA A   37  1                                  11    
HELIX    2   2 THR A   45  GLN A   61  1                                  17    
HELIX    3   3 PRO A   77  GLY A   83  1                                   7    
HELIX    4   4 GLU A   91  ARG A  101  1                                  11    
SHEET    1   A 2 ILE A  70  HIS A  72  0                                        
SHEET    2   A 2 GLU A  86  SER A  88 -1  O  PHE A  87   N  VAL A  71           
SITE     1 AC1 13 LEU A  50  LEU A  53  GLY A  54  GLN A  55                    
SITE     2 AC1 13 ILE A  57  MET A  58  VAL A  89  HIS A  92                    
SITE     3 AC1 13 ILE A  95  TYR A  96  HOH A 306  HOH A 308                    
SITE     4 AC1 13 HOH A 347                                                     
SITE     1 AC2 10 MET A  20  ASN A  75  GLU A  91  HIS A  92                    
SITE     2 AC2 10 ARG A  93  ARG A  94  HOH A 311  HOH A 335                    
SITE     3 AC2 10 HOH A 341  HOH A 388                                          
CRYST1   42.887   67.657   67.173  90.00  90.00  90.00 C 2 2 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      0.023317  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014780  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014887        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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