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Database: PDB
Entry: 3PXQ
LinkDB: 3PXQ
Original site: 3PXQ 
HEADER    TRANSFERASE                             10-DEC-10   3PXQ              
TITLE     CDK2 IN COMPLEX WITH 3 MOLECULES OF 8-ANILINO-1-NAPHTHALENE SULFONATE 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CDK2, P33 PROTEIN KINASE;                                   
COMPND   5 EC: 2.7.11.22;                                                       
COMPND   6 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: CDK2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: TUNER(DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX6P-1                                  
KEYWDS    PROTEIN KINASE, CDK2, ALLOSTERIC LIGAND, ANS, TRANSFERASE             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.BETZI,R.ALAM,E.SCHONBRUNN                                           
REVDAT   2   01-JUN-11 3PXQ    1       JRNL                                     
REVDAT   1   16-FEB-11 3PXQ    0                                                
JRNL        AUTH   S.BETZI,R.ALAM,M.MARTIN,D.J.LUBBERS,H.HAN,S.R.JAKKARAJ,      
JRNL        AUTH 2 G.I.GEORG,E.SCHONBRUNN                                       
JRNL        TITL   DISCOVERY OF A POTENTIAL ALLOSTERIC LIGAND BINDING SITE IN   
JRNL        TITL 2 CDK2.                                                        
JRNL        REF    ACS CHEM.BIOL.                V.   6   492 2011              
JRNL        REFN                   ISSN 1554-8929                               
JRNL        PMID   21291269                                                     
JRNL        DOI    10.1021/CB100410M                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.2                                              
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) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.54                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1524877.900                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 99.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 21475                          
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 SET) : 0.196                           
REMARK   3   FREE R VALUE                     : 0.235                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1096                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
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) : 1.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.02                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 97.20                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3245                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2090                       
REMARK   3   BIN FREE R VALUE                    : 0.2620                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.10                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 175                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.020                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2399                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 67                                      
REMARK   3   SOLVENT ATOMS            : 207                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 12.30                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.70                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -3.93000                                             
REMARK   3    B22 (A**2) : 4.34000                                              
REMARK   3    B33 (A**2) : -0.41000                                             
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) : 0.07                            
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) : 0.25                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.13                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.010                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.40                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 21.70                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.88                            
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) : 1.300 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.140 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.680 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.490 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.40                                                 
REMARK   3   BSOL        : 56.57                                                
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.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : INH.PAR                                        
REMARK   3  PARAMETER FILE  4  : EDO.PAR                                        
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : INH.TOP                                        
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : EDO.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED                   
REMARK   4                                                                      
REMARK   4 3PXQ COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-DEC-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB062941.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 07-MAY-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54178                            
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD SATURN 944+                    
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU                             
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21475                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : 0.02400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 38.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.95                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.09100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 9.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS 1.2                                               
REMARK 200 STARTING MODEL: 1PW2                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 35.75                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.91                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 5 MG/ML CDK2, 15% (V/V) PEG3350, 50 MM   
REMARK 280  HEPES/NAOH; SOAKED 24 HRS IN 15 MM ANS, 50 MM HEPES, 50 MM NA/K     
REMARK 280  PHOSPHATE, 7.5% (V/V) PEG3350, VAPOR DIFFUSION, HANGING DROP,       
REMARK 280  TEMPERATURE 291K                                                    
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       26.42500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.14000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       34.84000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.14000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.42500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       34.84000            
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 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 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    -7                                                      
REMARK 465     PRO A    -6                                                      
REMARK 465     LEU A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     LEU A    37                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     GLU A    40                                                      
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    VAL A  44      100.03     63.02                                   
REMARK 500    GLU A  73       77.82     34.17                                   
REMARK 500    HIS A  84       15.84   -156.60                                   
REMARK 500    LEU A  96       35.94    -76.57                                   
REMARK 500    THR A  97      -26.05    177.08                                   
REMARK 500    ARG A 126      -15.83     79.73                                   
REMARK 500    ASP A 127       47.20   -140.64                                   
REMARK 500    PHE A 152      -34.28   -175.53                                   
REMARK 500    ARG A 157     -156.85    -68.74                                   
REMARK 500    THR A 158      -37.03   -146.18                                   
REMARK 500    TYR A 159      -33.86    -30.65                                   
REMARK 500    THR A 160      -96.04    -24.05                                   
REMARK 500    GLU A 162     -113.07   -146.81                                   
REMARK 500    VAL A 163       50.43   -155.60                                   
REMARK 500    VAL A 164      -64.21   -145.40                                   
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 A 435        DISTANCE =  5.33 ANGSTROMS                       
REMARK 525    HOH A 489        DISTANCE =  5.47 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 299                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2AN A 300                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2AN A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2AN A 302                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3PXF   RELATED DB: PDB                                   
REMARK 900 CDK2/ANS/ANS COMPLEX                                                 
REMARK 900 RELATED ID: 3PXR   RELATED DB: PDB                                   
REMARK 900 CDK2                                                                 
REMARK 900 RELATED ID: 3PXY   RELATED DB: PDB                                   
REMARK 900 CDK2/JWS648 COMPLEX                                                  
REMARK 900 RELATED ID: 3PXZ   RELATED DB: PDB                                   
REMARK 900 CDK2/JWS648/ANS/ANS COMPLEX                                          
REMARK 900 RELATED ID: 3PY0   RELATED DB: PDB                                   
REMARK 900 CDK2/SU9516 COMPLEX                                                  
REMARK 900 RELATED ID: 3PY1   RELATED DB: PDB                                   
REMARK 900 CDK2/SU9516/ANS/ANS COMPLEX                                          
DBREF  3PXQ A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 3PXQ GLY A   -7  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PXQ PRO A   -6  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PXQ LEU A   -5  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PXQ GLY A   -4  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PXQ SER A   -3  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PXQ PRO A   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PXQ GLU A   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PXQ PHE A    0  UNP  P24941              EXPRESSION TAG                 
SEQRES   1 A  306  GLY PRO LEU GLY SER PRO GLU PHE MET GLU ASN PHE GLN          
SEQRES   2 A  306  LYS VAL GLU LYS ILE GLY GLU GLY THR TYR GLY VAL VAL          
SEQRES   3 A  306  TYR LYS ALA ARG ASN LYS LEU THR GLY GLU VAL VAL ALA          
SEQRES   4 A  306  LEU LYS LYS ILE ARG LEU ASP THR GLU THR GLU GLY VAL          
SEQRES   5 A  306  PRO SER THR ALA ILE ARG GLU ILE SER LEU LEU LYS GLU          
SEQRES   6 A  306  LEU ASN HIS PRO ASN ILE VAL LYS LEU LEU ASP VAL ILE          
SEQRES   7 A  306  HIS THR GLU ASN LYS LEU TYR LEU VAL PHE GLU PHE LEU          
SEQRES   8 A  306  HIS GLN ASP LEU LYS LYS PHE MET ASP ALA SER ALA LEU          
SEQRES   9 A  306  THR GLY ILE PRO LEU PRO LEU ILE LYS SER TYR LEU PHE          
SEQRES  10 A  306  GLN LEU LEU GLN GLY LEU ALA PHE CYS HIS SER HIS ARG          
SEQRES  11 A  306  VAL LEU HIS ARG ASP LEU LYS PRO GLN ASN LEU LEU ILE          
SEQRES  12 A  306  ASN THR GLU GLY ALA ILE LYS LEU ALA ASP PHE GLY LEU          
SEQRES  13 A  306  ALA ARG ALA PHE GLY VAL PRO VAL ARG THR TYR THR HIS          
SEQRES  14 A  306  GLU VAL VAL THR LEU TRP TYR ARG ALA PRO GLU ILE LEU          
SEQRES  15 A  306  LEU GLY CYS LYS TYR TYR SER THR ALA VAL ASP ILE TRP          
SEQRES  16 A  306  SER LEU GLY CYS ILE PHE ALA GLU MET VAL THR ARG ARG          
SEQRES  17 A  306  ALA LEU PHE PRO GLY ASP SER GLU ILE ASP GLN LEU PHE          
SEQRES  18 A  306  ARG ILE PHE ARG THR LEU GLY THR PRO ASP GLU VAL VAL          
SEQRES  19 A  306  TRP PRO GLY VAL THR SER MET PRO ASP TYR LYS PRO SER          
SEQRES  20 A  306  PHE PRO LYS TRP ALA ARG GLN ASP PHE SER LYS VAL VAL          
SEQRES  21 A  306  PRO PRO LEU ASP GLU ASP GLY ARG SER LEU LEU SER GLN          
SEQRES  22 A  306  MET LEU HIS TYR ASP PRO ASN LYS ARG ILE SER ALA LYS          
SEQRES  23 A  306  ALA ALA LEU ALA HIS PRO PHE PHE GLN ASP VAL THR LYS          
SEQRES  24 A  306  PRO VAL PRO HIS LEU ARG LEU                                  
HET    EDO  A 299       4                                                       
HET    2AN  A 300      21                                                       
HET    2AN  A 301      21                                                       
HET    2AN  A 302      21                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     2AN 8-ANILINO-1-NAPHTHALENE SULFONATE                                
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  EDO    C2 H6 O2                                                     
FORMUL   3  2AN    3(C16 H13 N O3 S)                                            
FORMUL   6  HOH   *207(H2 O)                                                    
HELIX    1   1 PHE A    0  GLU A    2  5                                   3    
HELIX    2   2 PRO A   45  LEU A   58  1                                  14    
HELIX    3   3 LEU A   87  SER A   94  1                                   8    
HELIX    4   4 PRO A  100  HIS A  121  1                                  22    
HELIX    5   5 LYS A  129  GLN A  131  5                                   3    
HELIX    6   6 VAL A  164  ARG A  169  5                                   6    
HELIX    7   7 ALA A  170  LEU A  175  1                                   6    
HELIX    8   8 THR A  182  ARG A  199  1                                  18    
HELIX    9   9 SER A  207  GLY A  220  1                                  14    
HELIX   10  10 GLY A  229  MET A  233  5                                   5    
HELIX   11  11 ASP A  247  VAL A  252  1                                   6    
HELIX   12  12 ASP A  256  LEU A  267  1                                  12    
HELIX   13  13 SER A  276  ALA A  282  1                                   7    
HELIX   14  14 HIS A  283  GLN A  287  5                                   5    
SHEET    1   A 5 PHE A   4  GLU A  12  0                                        
SHEET    2   A 5 VAL A  17  ASN A  23 -1  O  LYS A  20   N  GLU A   8           
SHEET    3   A 5 VAL A  29  ILE A  35 -1  O  LEU A  32   N  TYR A  19           
SHEET    4   A 5 LYS A  75  GLU A  81 -1  O  PHE A  80   N  ALA A  31           
SHEET    5   A 5 LEU A  66  THR A  72 -1  N  LEU A  67   O  VAL A  79           
SHEET    1   B 3 GLN A  85  ASP A  86  0                                        
SHEET    2   B 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3   B 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
CISPEP   1 SER A   -3    PRO A   -2          0        -0.17                     
SITE     1 AC1  4 LEU A  66  LEU A  67  ASP A  68  HOH A 468                    
SITE     1 AC2 16 ILE A  10  GLY A  11  GLU A  12  GLY A  13                    
SITE     2 AC2 16 VAL A  18  ALA A  31  LYS A  33  VAL A  64                    
SITE     3 AC2 16 PHE A  80  LEU A  83  ASP A  86  GLN A 131                    
SITE     4 AC2 16 LEU A 134  ASP A 145  2AN A 302  HOH A 510                    
SITE     1 AC3  8 ILE A  52  LYS A  56  HIS A  71  LEU A  76                    
SITE     2 AC3  8 LEU A  78  PHE A 152  2AN A 302  HOH A 353                    
SITE     1 AC4 12 LYS A  33  LEU A  55  LYS A  56  VAL A  64                    
SITE     2 AC4 12 PHE A  80  ALA A 144  ASP A 145  PHE A 146                    
SITE     3 AC4 12 LEU A 148  2AN A 300  2AN A 301  HOH A 342                    
CRYST1   52.850   69.680   72.280  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      0.018921  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014351  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013835        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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