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Database: PDB
Entry: 4OAS
LinkDB: 4OAS
Original site: 4OAS 
HEADER    LIGASE/LIGASE INHIBITOR                 06-JAN-14   4OAS              
TITLE     CO-CRYSTAL STRUCTURE OF MDM2 (17-111) IN COMPLEX WITH COMPOUND 25     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: E3 UBIQUITIN-PROTEIN LIGASE MDM2;                          
COMPND   3 CHAIN: A, C, E;                                                      
COMPND   4 FRAGMENT: UNP RESIDUES 17-111;                                       
COMPND   5 SYNONYM: DOUBLE MINUTE 2 PROTEIN, HDM2, ONCOPROTEIN MDM2, P53-BINDING
COMPND   6 PROTEIN MDM2;                                                        
COMPND   7 EC: 6.3.2.-;                                                         
COMPND   8 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: MDM2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    MDM2. 53, PROTEIN-PROTEIN INTERACTION, INHIBITOR, LIGASE-LIGASE       
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    X.HUANG                                                               
REVDAT   2   12-MAR-14 4OAS    1       JRNL                                     
REVDAT   1   19-FEB-14 4OAS    0                                                
JRNL        AUTH   D.SUN,Z.LI,Y.REW,M.GRIBBLE,M.D.BARTBERGER,H.P.BECK,J.CANON,  
JRNL        AUTH 2 A.CHEN,X.CHEN,D.CHOW,J.DEIGNAN,J.DUQUETTE,J.EKSTEROWICZ,     
JRNL        AUTH 3 B.FISHER,B.M.FOX,J.FU,A.Z.GONZALEZ,                          
JRNL        AUTH 4 F.GONZALEZ-LOPEZ DE TURISO,J.B.HOUZE,X.HUANG,M.JIANG,L.JIN,  
JRNL        AUTH 5 F.KAYSER,J.J.LIU,M.C.LO,A.M.LONG,B.LUCAS,L.R.MCGEE,          
JRNL        AUTH 6 J.MCINTOSH,J.MIHALIC,J.D.OLINER,T.OSGOOD,M.L.PETERSON,       
JRNL        AUTH 7 P.ROVETO,A.Y.SAIKI,P.SHAFFER,M.TOTEVA,Y.WANG,Y.C.WANG,       
JRNL        AUTH 8 S.WORTMAN,P.YAKOWEC,X.YAN,Q.YE,D.YU,M.YU,X.ZHAO,J.ZHOU,      
JRNL        AUTH 9 J.ZHU,S.H.OLSON,J.C.MEDINA                                   
JRNL        TITL   DISCOVERY OF AMG 232, A POTENT, SELECTIVE, AND ORALLY        
JRNL        TITL 2 BIOAVAILABLE MDM2-P53 INHIBITOR IN CLINICAL DEVELOPMENT.     
JRNL        REF    J.MED.CHEM.                   V.  57  1454 2014              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   24456472                                                     
JRNL        DOI    10.1021/JM401753E                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 33422                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.214                           
REMARK   3   FREE R VALUE                     : 0.239                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 1680                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
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) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 2238                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 116                                     
REMARK   3   SOLVENT ATOMS            : 342                                     
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
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  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4OAS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-JAN-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB084257.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.0                                
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-F                            
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          : MARMOSAIC 225                      
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38344                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.610                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.09600                            
REMARK 200  R SYM                      (I) : NULL                               
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) : 1.61                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.67                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.58100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.09                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.24                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM CITRATE, 1.9-2.4 M AMMONIUM       
REMARK 280  SULFATE, PH 5.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K    
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       53.53800            
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       53.53800            
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       28.27700            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       49.51750            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       28.27700            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       49.51750            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       53.53800            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       28.27700            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       49.51750            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       53.53800            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       28.27700            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       49.51750            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
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: 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: 3                                                       
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: E                                     
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 359  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH E 352  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 301  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    16                                                      
REMARK 465     SER A    17                                                      
REMARK 465     ASN A   111                                                      
REMARK 465     GLY C    16                                                      
REMARK 465     SER C    17                                                      
REMARK 465     GLN C    18                                                      
REMARK 465     ASN C   111                                                      
REMARK 465     GLY E    16                                                      
REMARK 465     SER E    17                                                      
REMARK 465     ASN E   111                                                      
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     GLN A  18    CG   CD   OE1  NE2                                  
REMARK 470     GLU A  69    CG   CD   OE1  OE2                                  
REMARK 470     LYS A  70    CG   CD   CE   NZ                                   
REMARK 470     GLU C  69    CG   CD   OE1  OE2                                  
REMARK 470     LYS C  70    CG   CD   CE   NZ                                   
REMARK 470     GLN C  71    CG   CD   OE1  NE2                                  
REMARK 470     GLN C  72    CG   CD   OE1  NE2                                  
REMARK 470     GLN E  18    CG   CD   OE1  NE2                                  
REMARK 470     GLN E  44    CG   CD   OE1  NE2                                  
REMARK 470     GLU E  69    CG   CD   OE1  OE2                                  
REMARK 470     GLN E  71    CG   CD   OE1  NE2                                  
REMARK 470     GLN E  72    CG   CD   OE1  NE2                                  
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   NH1  ARG E   105     O    HOH E   395              1.75            
REMARK 500   O    HOH A   326     O    HOH A   354              1.81            
REMARK 500   O    HOH C   361     O    HOH C   387              1.85            
REMARK 500   O    HOH C   325     O    HOH C   405              1.85            
REMARK 500   O    HOH C   337     O    HOH C   375              1.85            
REMARK 500   O    HOH A   375     O    HOH A   392              1.86            
REMARK 500   OE1  GLU E    95     O    HOH E   307              1.86            
REMARK 500   O    HOH E   353     O    HOH E   383              1.86            
REMARK 500   O    HOH A   309     O    HOH A   354              1.87            
REMARK 500   O    HOH E   399     O    HOH E   403              1.87            
REMARK 500   O    HOH A   338     O    HOH A   354              1.88            
REMARK 500   O    HOH E   339     O    HOH E   392              1.88            
REMARK 500   O    HOH E   309     O    HOH E   355              1.89            
REMARK 500   O    HOH C   377     O    HOH C   410              1.89            
REMARK 500   O    HOH A   390     O    HOH A   406              1.89            
REMARK 500   NE2  GLN C    24     O    HOH C   409              1.90            
REMARK 500   O    HOH C   343     O    HOH C   384              1.90            
REMARK 500   O    HOH A   331     O    HOH A   385              1.91            
REMARK 500   NH1  ARG E    65     O    HOH E   405              1.92            
REMARK 500   O    HOH C   317     O    HOH C   328              1.94            
REMARK 500   O    HOH A   326     O    HOH A   331              1.94            
REMARK 500   O    HOH C   352     O    HOH E   360              1.95            
REMARK 500   O    HOH A   402     O    HOH E   399              1.96            
REMARK 500   O    HOH E   304     O    HOH E   384              1.96            
REMARK 500   O    HOH E   345     O    HOH E   361              1.96            
REMARK 500   OD1  ASP A    46     O    HOH A   360              1.99            
REMARK 500   O    HOH A   355     O    HOH A   371              1.99            
REMARK 500   O    HOH E   369     O    HOH E   383              2.00            
REMARK 500   O    HOH C   395     O    HOH C   396              2.00            
REMARK 500   NH2  ARG E    97     O    HOH E   356              2.00            
REMARK 500   O    HOH E   305     O    HOH E   363              2.01            
REMARK 500   O    HOH C   392     O    HOH E   375              2.02            
REMARK 500   O    HOH E   362     O    HOH E   366              2.02            
REMARK 500   O    HOH E   373     O    HOH E   387              2.03            
REMARK 500   O    HOH C   368     O    HOH E   328              2.03            
REMARK 500   O    HOH A   338     O    HOH A   394              2.04            
REMARK 500   OD2  ASP E    68     O    HOH E   400              2.04            
REMARK 500   O    HOH E   325     O    HOH E   329              2.06            
REMARK 500   O    HOH A   358     O    HOH A   364              2.08            
REMARK 500   O    HOH C   356     O    HOH E   371              2.09            
REMARK 500   O    HOH E   401     O    HOH E   404              2.09            
REMARK 500   O    HOH A   352     O    HOH A   396              2.10            
REMARK 500   NE   ARG E    65     O    HOH E   392              2.11            
REMARK 500   O    HOH A   354     O    HOH A   394              2.13            
REMARK 500   O    HOH C   378     O    HOH C   381              2.14            
REMARK 500   O    HOH A   399     O    HOH E   375              2.14            
REMARK 500   O    HOH E   309     O    HOH E   369              2.15            
REMARK 500   O    HOH A   325     O    HOH A   389              2.18            
REMARK 500   O    LYS C    36     O    HOH C   399              2.18            
REMARK 500   O    HOH E   351     O    HOH E   393              2.19            
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 A   325     O    HOH A   325     3554     2.02            
REMARK 500   O    HOH A   375     O    HOH E   373     3554     2.04            
REMARK 500   O    HOH A   401     O    HOH C   411     3454     2.12            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  65   NE  -  CZ  -  NH2 ANGL. DEV. =   5.8 DEGREES          
REMARK 500    HIS C  73   CB  -  CG  -  CD2 ANGL. DEV. =   8.6 DEGREES          
REMARK 500    ARG E 105   NE  -  CZ  -  NH2 ANGL. DEV. =   3.5 DEGREES          
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    GLU A  69      -19.97    -49.56                                   
REMARK 500    GLN A  71       49.45   -105.64                                   
REMARK 500    GLN A  72       67.56     36.08                                   
REMARK 500    HIS A  73        7.33     56.10                                   
REMARK 500    GLN C  71       45.32    -90.54                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH E 301        DISTANCE =  5.70 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2SW A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2SW C 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2SW E 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 E 202                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4ERE   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4ERF   RELATED DB: PDB                                   
DBREF  4OAS A   17   111  UNP    Q00987   MDM2_HUMAN      17    111             
DBREF  4OAS C   17   111  UNP    Q00987   MDM2_HUMAN      17    111             
DBREF  4OAS E   17   111  UNP    Q00987   MDM2_HUMAN      17    111             
SEQADV 4OAS GLY A   16  UNP  Q00987              EXPRESSION TAG                 
SEQADV 4OAS GLY C   16  UNP  Q00987              EXPRESSION TAG                 
SEQADV 4OAS GLY E   16  UNP  Q00987              EXPRESSION TAG                 
SEQRES   1 A   96  GLY SER GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL          
SEQRES   2 A   96  ARG PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL          
SEQRES   3 A   96  GLY ALA GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU          
SEQRES   4 A   96  PHE TYR LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR          
SEQRES   5 A   96  ASP GLU LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP          
SEQRES   6 A   96  LEU LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL          
SEQRES   7 A   96  LYS GLU HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN          
SEQRES   8 A   96  LEU VAL VAL VAL ASN                                          
SEQRES   1 C   96  GLY SER GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL          
SEQRES   2 C   96  ARG PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL          
SEQRES   3 C   96  GLY ALA GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU          
SEQRES   4 C   96  PHE TYR LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR          
SEQRES   5 C   96  ASP GLU LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP          
SEQRES   6 C   96  LEU LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL          
SEQRES   7 C   96  LYS GLU HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN          
SEQRES   8 C   96  LEU VAL VAL VAL ASN                                          
SEQRES   1 E   96  GLY SER GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL          
SEQRES   2 E   96  ARG PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL          
SEQRES   3 E   96  GLY ALA GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU          
SEQRES   4 E   96  PHE TYR LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR          
SEQRES   5 E   96  ASP GLU LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP          
SEQRES   6 E   96  LEU LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL          
SEQRES   7 E   96  LYS GLU HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN          
SEQRES   8 E   96  LEU VAL VAL VAL ASN                                          
HET    2SW  A 201      37                                                       
HET    2SW  C 201      37                                                       
HET    2SW  E 201      37                                                       
HET    SO4  E 202       5                                                       
HETNAM     2SW [(3R,5R,6S)-1-[(2S)-1-(TERT-BUTYLSULFONYL)BUTAN-2-YL]-           
HETNAM   2 2SW  5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-3-METHYL-2-               
HETNAM   3 2SW  OXOPIPERIDIN-3-YL]ACETIC ACID                                   
HETNAM     SO4 SULFATE ION                                                      
FORMUL   4  2SW    3(C28 H35 CL2 N O5 S)                                        
FORMUL   7  SO4    O4 S 2-                                                      
FORMUL   8  HOH   *342(H2 O)                                                    
HELIX    1   1 PRO A   20  GLU A   25  5                                   6    
HELIX    2   2 LYS A   31  LYS A   39  1                                   9    
HELIX    3   3 MET A   50  LYS A   64  1                                  15    
HELIX    4   4 ASP A   80  GLY A   87  1                                   8    
HELIX    5   5 GLU A   95  ARG A  105  1                                  11    
HELIX    6   6 PRO C   20  GLU C   25  5                                   6    
HELIX    7   7 LYS C   31  SER C   40  1                                  10    
HELIX    8   8 MET C   50  LYS C   64  1                                  15    
HELIX    9   9 ASP C   68  GLN C   72  5                                   5    
HELIX   10  10 ASP C   80  GLY C   87  1                                   8    
HELIX   11  11 GLU C   95  ARG C  105  1                                  11    
HELIX   12  12 PRO E   20  GLU E   25  5                                   6    
HELIX   13  13 LYS E   31  SER E   40  1                                  10    
HELIX   14  14 MET E   50  LYS E   64  1                                  15    
HELIX   15  15 ASP E   80  GLY E   87  1                                   8    
HELIX   16  16 GLU E   95  ASN E  106  1                                  12    
SHEET    1   A 3 TYR A  48  THR A  49  0                                        
SHEET    2   A 3 LEU A  27  PRO A  30 -1  N  VAL A  28   O  TYR A  48           
SHEET    3   A 3 LEU A 107  VAL A 109 -1  O  VAL A 108   N  ARG A  29           
SHEET    1   B 2 ILE A  74  TYR A  76  0                                        
SHEET    2   B 2 SER A  90  SER A  92 -1  O  PHE A  91   N  VAL A  75           
SHEET    1   C 3 TYR C  48  THR C  49  0                                        
SHEET    2   C 3 LEU C  27  PRO C  30 -1  N  VAL C  28   O  TYR C  48           
SHEET    3   C 3 LEU C 107  VAL C 109 -1  O  VAL C 108   N  ARG C  29           
SHEET    1   D 2 ILE C  74  TYR C  76  0                                        
SHEET    2   D 2 SER C  90  SER C  92 -1  O  PHE C  91   N  VAL C  75           
SHEET    1   E 3 TYR E  48  THR E  49  0                                        
SHEET    2   E 3 LEU E  27  PRO E  30 -1  N  VAL E  28   O  TYR E  48           
SHEET    3   E 3 LEU E 107  VAL E 109 -1  O  VAL E 108   N  ARG E  29           
SHEET    1   F 2 ILE E  74  TYR E  76  0                                        
SHEET    2   F 2 SER E  90  SER E  92 -1  O  PHE E  91   N  VAL E  75           
SITE     1 AC1 11 LEU A  54  GLY A  58  GLN A  59  ILE A  61                    
SITE     2 AC1 11 VAL A  93  LYS A  94  HIS A  96  ILE A  99                    
SITE     3 AC1 11 TYR A 100  HOH A 321  ARG E  97                               
SITE     1 AC2 11 ARG A  97  LEU C  54  GLY C  58  GLN C  59                    
SITE     2 AC2 11 ILE C  61  VAL C  93  LYS C  94  HIS C  96                    
SITE     3 AC2 11 ILE C  99  HOH C 340  HOH C 414                               
SITE     1 AC3  9 HOH C 377  LEU E  54  GLN E  59  ILE E  61                    
SITE     2 AC3  9 MET E  62  VAL E  93  LYS E  94  HIS E  96                    
SITE     3 AC3  9 TYR E 100                                                     
SITE     1 AC4  7 PRO A  20  ALA A  21  LYS C  51  LYS E  51                    
SITE     2 AC4  7 HOH E 317  HOH E 321  HOH E 342                               
CRYST1   56.554   99.035  107.076  90.00  90.00  90.00 C 2 2 21     24          
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      0.017682  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010097  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009339        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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