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Database: PDB
Entry: 3PY1
LinkDB: 3PY1
Original site: 3PY1 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       10-DEC-10   3PY1              
TITLE     CDK2 TERNARY COMPLEX WITH SU9516 AND ANS                              
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-TRANSFERASE 
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.BETZI,R.ALAM,E.SCHONBRUNN                                           
REVDAT   2   01-JUN-11 3PY1    1       JRNL                                     
REVDAT   1   16-FEB-11 3PY1    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.    2.05 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) : 2.05                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.58                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1464924.090                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 98.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 17189                          
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) : 0.199                           
REMARK   3   FREE R VALUE                     : 0.251                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 860                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.009                           
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) : 2.05                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.18                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.50                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2692                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2130                       
REMARK   3   BIN FREE R VALUE                    : 0.2650                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.00                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 142                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.022                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2431                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 64                                      
REMARK   3   SOLVENT ATOMS            : 120                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 17.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.96000                                             
REMARK   3    B22 (A**2) : 3.42000                                              
REMARK   3    B33 (A**2) : -1.46000                                             
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) : 0.23                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.12                            
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) : 0.30                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.15                            
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) : 21.90                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.83                            
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) : 2.190 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.670 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.440 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.40                                                 
REMARK   3   BSOL        : 59.03                                                
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  : EDO.PAR                                        
REMARK   3  PARAMETER FILE  4  : INH.PAR                                        
REMARK   3  PARAMETER FILE  5  : SU9.PAR                                        
REMARK   3  PARAMETER FILE  6  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : EDO.TOP                                        
REMARK   3  TOPOLOGY FILE  4   : INH.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : SU9.TOP                                        
REMARK   3  TOPOLOGY FILE  6   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED                   
REMARK   4                                                                      
REMARK   4 3PY1 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-DEC-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB062952.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-OCT-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   : 17189                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.050                              
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     (%) : 98.7                               
REMARK 200  DATA REDUNDANCY                : 4.300                              
REMARK 200  R MERGE                    (I) : 0.04400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 23.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.05                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.10                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.04400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.800                              
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   (%): 36.10                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.93                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 5 MG/ML CDK2, 1.5 MM SU9516, 15% (V/V)   
REMARK 280  PEG3350, 50 MM HEPES/NAOH, SOAKED FOR 24 HRS IN 15 MM ANS, 2 MM     
REMARK 280  SU9516, 50 MM HEPES, 50 MM NA/K PHOSPHATE, 7.5% (V/V) PEG3350,      
REMARK 280  VAPOR DIFFUSION, HANGING DROP, 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       26.67500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.74000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.09500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.74000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.67500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.09500            
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 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    ASP A  38       76.16   -116.55                                   
REMARK 500    GLU A  40     -103.07   -113.94                                   
REMARK 500    THR A  41      -46.36    -27.96                                   
REMARK 500    GLU A  42      -16.17   -157.58                                   
REMARK 500    THR A  72     -142.78   -134.04                                   
REMARK 500    GLU A  73      -85.70    -62.48                                   
REMARK 500    ARG A 126      -23.11     78.87                                   
REMARK 500    PHE A 152      -73.83   -104.59                                   
REMARK 500    TYR A 179      117.36     54.19                                   
REMARK 500    HIS A 295       76.84   -103.56                                   
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 379        DISTANCE =  5.02 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 SU9 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: 3PXQ   RELATED DB: PDB                                   
REMARK 900 CDK2/ANS/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                                                  
DBREF  3PY1 A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 3PY1 GLY A   -7  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PY1 PRO A   -6  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PY1 LEU A   -5  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PY1 GLY A   -4  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PY1 SER A   -3  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PY1 PRO A   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PY1 GLU A   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 3PY1 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    SU9  A 300      18                                                       
HET    2AN  A 301      21                                                       
HET    2AN  A 302      21                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     SU9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-           
HETNAM   2 SU9  2(3H)-ONE                                                       
HETNAM     2AN 8-ANILINO-1-NAPHTHALENE SULFONATE                                
HETSYN     EDO ETHYLENE GLYCOL                                                  
HETSYN     SU9 SU9516                                                           
FORMUL   2  EDO    C2 H6 O2                                                     
FORMUL   3  SU9    C13 H11 N3 O2                                                
FORMUL   4  2AN    2(C16 H13 N O3 S)                                            
FORMUL   6  HOH   *120(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  ALA A   95  1                                   9    
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 THR A  158  VAL A  163  1                                   6    
HELIX    7   7 VAL A  163  TYR A  168  1                                   6    
HELIX    8   8 ALA A  170  LEU A  175  1                                   6    
HELIX    9   9 THR A  182  ARG A  199  1                                  18    
HELIX   10  10 SER A  207  GLY A  220  1                                  14    
HELIX   11  11 GLY A  229  MET A  233  5                                   5    
HELIX   12  12 ASP A  247  VAL A  252  1                                   6    
HELIX   13  13 ASP A  256  LEU A  267  1                                  12    
HELIX   14  14 SER A  276  ALA A  282  1                                   7    
HELIX   15  15 HIS A  283  GLN A  287  5                                   5    
SHEET    1   A 5 PHE A   4  GLY A  13  0                                        
SHEET    2   A 5 GLY A  16  ASN A  23 -1  O  GLY A  16   N  GLY A  13           
SHEET    3   A 5 VAL A  29  ARG A  36 -1  O  LEU A  32   N  TYR A  19           
SHEET    4   A 5 LYS A  75  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
SHEET    5   A 5 LEU A  66  HIS A  71 -1  N  ASP A  68   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           
SITE     1 AC1  2 LEU A  67  ASP A  68                                          
SITE     1 AC2 11 ILE A  10  ALA A  31  PHE A  80  GLU A  81                    
SITE     2 AC2 11 PHE A  82  LEU A  83  HIS A  84  GLN A  85                    
SITE     3 AC2 11 LYS A  89  LEU A 134  ASP A 145                               
SITE     1 AC3  8 ILE A  49  ILE A  52  LYS A  56  LEU A  66                    
SITE     2 AC3  8 VAL A  69  HIS A  71  LEU A  76  PHE A 152                    
SITE     1 AC4 11 TYR A  15  LYS A  33  ILE A  35  LEU A  55                    
SITE     2 AC4 11 LYS A  56  VAL A  64  PHE A  80  ALA A 144                    
SITE     3 AC4 11 ASP A 145  PHE A 146  LEU A 148                               
CRYST1   53.350   70.190   71.480  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      0.018744  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014247  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013990        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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