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Database: PDB
Entry: 4EZ7
LinkDB: 4EZ7
Original site: 4EZ7 
HEADER    TRANSFERASE/ANTIBIOTIC                  02-MAY-12   4EZ7              
TITLE     CDK2 IN COMPLEX WITH STAUROSPORINE AND 2 MOLECULES OF 8-ANILINO-1-    
TITLE    2 NAPHTHALENE SULFONIC ACID                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIN-DEPENDENT KINASE 2;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CDK2, CELL DIVISION PROTEIN KINASE 2, 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, CDKN2;                                                   
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, ANS, TRANSFERASE-ANTIBIOTIC COMPLEX                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.ALAM,M.P.MARTIN,J.-Y.ZHU,E.SCHONBRUNN                               
REVDAT   2   03-OCT-12 4EZ7    1       JRNL                                     
REVDAT   1   22-AUG-12 4EZ7    0                                                
JRNL        AUTH   M.P.MARTIN,R.ALAM,S.BETZI,D.J.INGLES,J.Y.ZHU,E.SCHONBRUNN    
JRNL        TITL   A NOVEL APPROACH TO THE DISCOVERY OF SMALL-MOLECULE LIGANDS  
JRNL        TITL 2 OF CDK2.                                                     
JRNL        REF    CHEMBIOCHEM                   V.  13  2128 2012              
JRNL        REFN                   ISSN 1439-4227                               
JRNL        PMID   22893598                                                     
JRNL        DOI    10.1002/CBIC.201200316                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.49 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7.3_928)                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ENGH & HUBER                                  
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.49                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.77                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 9544                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.220                           
REMARK   3   FREE R VALUE                     : 0.274                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.880                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 370                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 19.7688 -  3.5867    1.00     3242   127  0.2026 0.2519        
REMARK   3     2  3.5867 -  2.8496    0.98     3057   125  0.2180 0.2934        
REMARK   3     3  2.8496 -  2.4900    0.93     2875   118  0.2748 0.3223        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.10                                          
REMARK   3   SHRINKAGE RADIUS   : 0.86                                          
REMARK   3   K_SOL              : 0.32                                          
REMARK   3   B_SOL              : 24.84                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.290            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.070           
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) : 8.04130                                              
REMARK   3    B22 (A**2) : 22.69900                                             
REMARK   3    B33 (A**2) : 2.95010                                              
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           2595                                  
REMARK   3   ANGLE     :  1.087           3530                                  
REMARK   3   CHIRALITY :  0.070            385                                  
REMARK   3   PLANARITY :  0.005            435                                  
REMARK   3   DIHEDRAL  : 15.272            964                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4EZ7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-MAY-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB072253.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-APR-12                          
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) : 1.54                               
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU SATURN 944+                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9886                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.490                              
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     (%) : 97.2                               
REMARK 200  DATA REDUNDANCY                : 6.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.06600                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 47.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.49                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.54                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 90.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.60                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.30400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 6.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: PDB ENTRY 3PXF                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 36.23                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.93                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 5 MG/ML CDK2 PROTEIN, 50 MM SODIUM/      
REMARK 280  POTASSIUM PHOSPHATE, PH 7.5, 50 MM HEPES, PH 7.5, 5% V/V PEG3350,   
REMARK 280  1 MM STAUROSPORINE OVERNIGHT SOAK FOLLOWED BY 20 MM ANS SOAK (50    
REMARK 280  MM HEPES, 50 MM PHOSPHATE, 15% V/V PEG3350, 25% V/V GLYCEROL),      
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       26.61950            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.89050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.08750            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.89050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.61950            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.08750            
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    THR A  39       77.67    -67.04                                   
REMARK 500    GLU A  40      -66.97    -97.70                                   
REMARK 500    GLU A  42        0.88     82.20                                   
REMARK 500    SER A  46       -5.47     88.08                                   
REMARK 500    ARG A 126      -15.90     71.45                                   
REMARK 500    ASP A 127       47.26   -141.62                                   
REMARK 500    ALA A 151     -125.19     59.73                                   
REMARK 500    TYR A 159       39.90     76.75                                   
REMARK 500    SER A 181     -169.98   -128.69                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE STU A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2AN A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2AN A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 305                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 306                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 307                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4ERW   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4EZ3   RELATED DB: PDB                                   
DBREF  4EZ7 A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 4EZ7 GLY A   -7  UNP  P24941              EXPRESSION TAG                 
SEQADV 4EZ7 PRO A   -6  UNP  P24941              EXPRESSION TAG                 
SEQADV 4EZ7 LEU A   -5  UNP  P24941              EXPRESSION TAG                 
SEQADV 4EZ7 GLY A   -4  UNP  P24941              EXPRESSION TAG                 
SEQADV 4EZ7 SER A   -3  UNP  P24941              EXPRESSION TAG                 
SEQADV 4EZ7 PRO A   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 4EZ7 GLU A   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 4EZ7 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    STU  A 301      35                                                       
HET    2AN  A 302      21                                                       
HET    2AN  A 303      21                                                       
HET    EDO  A 304       4                                                       
HET    EDO  A 305       4                                                       
HET    EDO  A 306       4                                                       
HET    EDO  A 307       4                                                       
HETNAM     STU STAUROSPORINE                                                    
HETNAM     2AN 8-ANILINO-1-NAPHTHALENE SULFONATE                                
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  STU    C28 H26 N4 O3                                                
FORMUL   3  2AN    2(C16 H13 N O3 S)                                            
FORMUL   5  EDO    4(C2 H6 O2)                                                  
FORMUL   9  HOH   *40(H2 O)                                                     
HELIX    1   1 PHE A    0  GLU A    2  5                                   3    
HELIX    2   2 THR A   47  LEU A   58  1                                  12    
HELIX    3   3 LEU A   87  SER A   94  1                                   8    
HELIX    4   4 PRO A  100  SER A  120  1                                  21    
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  LEU A  281  1                                   6    
HELIX   14  14 ALA A  282  GLN A  287  5                                   6    
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  VAL A  30   N  ALA A  21           
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  THR A  72   O  LYS A  75           
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 PHE A  152    GLY A  153          0         5.51                     
SITE     1 AC1 16 ILE A  10  GLY A  11  GLU A  12  GLY A  13                    
SITE     2 AC1 16 VAL A  18  ALA A  31  LYS A  33  GLU A  81                    
SITE     3 AC1 16 PHE A  82  LEU A  83  HIS A  84  GLN A 131                    
SITE     4 AC1 16 ASN A 132  LEU A 134  ASP A 145  2AN A 302                    
SITE     1 AC2 11 LYS A  33  ILE A  35  LEU A  55  VAL A  64                    
SITE     2 AC2 11 PHE A  80  ALA A 144  ASP A 145  PHE A 146                    
SITE     3 AC2 11 LEU A 148  STU A 301  HOH A 437                               
SITE     1 AC3  8 ILE A  52  LYS A  56  VAL A  69  HIS A  71                    
SITE     2 AC3  8 LEU A  76  LEU A  78  ASN A 272  HOH A 411                    
SITE     1 AC4  6 ARG A 245  SER A 264  LEU A 267  HIS A 268                    
SITE     2 AC4  6 TYR A 269  HOH A 415                                          
SITE     1 AC5  6 LEU A  58  ASN A  59  HIS A  60  ILE A  63                    
SITE     2 AC5  6 VAL A  64  LYS A  65                                          
SITE     1 AC6  7 ARG A 126  ASP A 127  LEU A 128  THR A 165                    
SITE     2 AC6  7 TYR A 168  ARG A 169  HOH A 412                               
SITE     1 AC7  8 GLU A  28  VAL A  29  VAL A  30  GLU A  81                    
SITE     2 AC7  8 PHE A  82  ASP A 256  GLU A 257  ARG A 260                    
CRYST1   53.239   70.175   71.781  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      0.018783  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014250  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013931        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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