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Database: PDB
Entry: 4B6L
LinkDB: 4B6L
Original site: 4B6L 
HEADER    TRANSFERASE                             14-AUG-12   4B6L              
TITLE     DISCOVERY OF ORAL POLO-LIKE KINASE (PLK) INHIBITORS WITH ENHANCED     
TITLE    2 SELECTIVITY PROFILE USING RESIDUE TARGETED DRUG DESIGN               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE PLK3;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CATALYTIC KINASE DOMAIN, RESIDUES 52-332;                  
COMPND   5 SYNONYM: POLO-LIKE KINASE 3, CYTOKINE-INDUCIBLE                      
COMPND   6  SERINE/THREONINE-PROTEIN KINASE, FGF-INDUCIBLE KINASE, POLO-LIKE    
COMPND   7  KINASE 3, PLK-3, PROLIFERATION-RELATED KINASE;                      
COMPND   8 EC: 2.7.11.21;                                                       
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PBEV10TOPO                                 
KEYWDS    TRANSFERASE, KINASE INHIBITORS, WATER-MEDIATED H-BOND                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.BROWN,J.D.CHARRIER,S.DURRANT,M.GRIFFITHS,C.HUDSON,D.KAY,R.KNEGTEL,  
AUTHOR   2 M.ODONNELL,F.PIERARD,H.TWIN,P.WEBER,S.YOUNG                          
REVDAT   1   21-AUG-13 4B6L    0                                                
JRNL        AUTH   K.BROWN,J.D.CHARRIER,S.DURRANT,M.GRIFFITHS,C.HUDSON,D.KAY,   
JRNL        AUTH 2 R.KNEGTEL,M.ODONNELL,F.PIERARD,H.TWIN,P.WEBER,S.YOUNG        
JRNL        TITL   DISCOVERY OF ORAL POLO-LIKE KINASE (PLK) INHIBITORS WITH     
JRNL        TITL 2 ENHANCED SELECTIVITY PROFILE USING RESIDUE TARGETED DRUG     
JRNL        TITL 3 DESIGN                                                       
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.2                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,WOMACK;       
REMARK   3               : MATTHEWS,TEN EYCK,TRONRUD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.88                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   COMPLETENESS FOR RANGE        (%) : 92.01                          
REMARK   3   NUMBER OF REFLECTIONS             : 26307                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.2465                         
REMARK   3   R VALUE            (WORKING SET)  : 0.2443                         
REMARK   3   FREE R VALUE                      : 0.2889                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.04                           
REMARK   3   FREE R VALUE TEST SET COUNT       : 1327                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 13                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.90                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.98                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 92.01                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2251                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.4764                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2156                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.4713                   
REMARK   3   BIN FREE R VALUE                        : 0.5993                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.22                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 95                       
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2269                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 40                                      
REMARK   3   SOLVENT ATOMS            : 228                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 38.77                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 45.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 8.8985                                               
REMARK   3    B22 (A**2) : -18.1837                                             
REMARK   3    B33 (A**2) : 9.2852                                               
REMARK   3    B12 (A**2) : 0.0000                                               
REMARK   3    B13 (A**2) : -9.6216                                              
REMARK   3    B23 (A**2) : 0.0000                                               
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.405               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.194               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.177               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.189               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.175               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.8946                        
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.8644                        
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2369   ; 2.00   ; HARMONIC            
REMARK   3    BOND ANGLES               : 3213   ; 2.00   ; HARMONIC            
REMARK   3    TORSION ANGLES            : 819    ; 2.00   ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 46     ; 2.00   ; HARMONIC            
REMARK   3    GENERAL PLANES            : 345    ; 5.00   ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2369   ; 20.00  ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 297    ; 5.00   ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3169   ; 4.00   ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.14                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.05                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 17.15                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN A                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   51.4489    1.9461    1.6916           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0371 T22:   -0.0684                                    
REMARK   3     T33:   -0.0707 T12:    0.0044                                    
REMARK   3     T13:   -0.0553 T23:    0.0076                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4250 L22:    0.4024                                    
REMARK   3     L33:    1.0174 L12:    0.2925                                    
REMARK   3     L13:   -0.1649 L23:   -0.0846                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0047 S12:   -0.1055 S13:   -0.0420                     
REMARK   3     S21:   -0.0290 S22:    0.0150 S23:    0.0071                     
REMARK   3     S31:    0.0245 S32:    0.0355 S33:   -0.0103                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: IDEAL-DIST CONTACT TERM CONTACT SETUP.    
REMARK   3  ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY                          
REMARK   4                                                                      
REMARK   4 4B6L COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 14-AUG-12.                  
REMARK 100 THE PDBE ID CODE IS EBI-53737.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SRS                                
REMARK 200  BEAMLINE                       : PX9.5                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.488                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD (QUANTUM 4)                    
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27438                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.80                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 44.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 3.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.9                               
REMARK 200  DATA REDUNDANCY                : 1.6                                
REMARK 200  R MERGE                    (I) : 0.03                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.10                              
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) : 2.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 74.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.4                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.69                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.00                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MIR                          
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NONE                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.57                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.8M NAH2PO4, 1.2M K2HPO4, 0.1M          
REMARK 280  MES PH 5.2, 10MM DTT                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       72.07000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.18500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       72.07000            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       28.18500            
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A2115   LIES ON A SPECIAL POSITION.                         
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    PRO A  56     -127.65    -90.82                                   
REMARK 500    LYS A  70     -121.26   -119.33                                   
REMARK 500    ARG A 115      -68.71    -29.69                                   
REMARK 500    SER A 126      -64.88    -96.19                                   
REMARK 500    LYS A 145     -128.97     59.12                                   
REMARK 500    HIS A 155      -48.63     75.77                                   
REMARK 500    ARG A 184       -5.63     74.35                                   
REMARK 500    ASP A 203       88.67     59.05                                   
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 9ZP A1333                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1334                 
DBREF  4B6L A   52   332  UNP    Q9H4B4   PLK3_HUMAN      52    332             
SEQRES   1 A  281  LEU ILE THR ASP PRO ARG SER GLY ARG THR TYR LEU LYS          
SEQRES   2 A  281  GLY ARG LEU LEU GLY LYS GLY GLY PHE ALA ARG CYS TYR          
SEQRES   3 A  281  GLU ALA THR ASP THR GLU THR GLY SER ALA TYR ALA VAL          
SEQRES   4 A  281  LYS VAL ILE PRO GLN SER ARG VAL ALA LYS PRO HIS GLN          
SEQRES   5 A  281  ARG GLU LYS ILE LEU ASN GLU ILE GLU LEU HIS ARG ASP          
SEQRES   6 A  281  LEU GLN HIS ARG HIS ILE VAL ARG PHE SER HIS HIS PHE          
SEQRES   7 A  281  GLU ASP ALA ASP ASN ILE TYR ILE PHE LEU GLU LEU CYS          
SEQRES   8 A  281  SER ARG LYS SER LEU ALA HIS ILE TRP LYS ALA ARG HIS          
SEQRES   9 A  281  THR LEU LEU GLU PRO GLU VAL ARG TYR TYR LEU ARG GLN          
SEQRES  10 A  281  ILE LEU SER GLY LEU LYS TYR LEU HIS GLN ARG GLY ILE          
SEQRES  11 A  281  LEU HIS ARG ASP LEU LYS LEU GLY ASN PHE PHE ILE THR          
SEQRES  12 A  281  GLU ASN MET GLU LEU LYS VAL GLY ASP PHE GLY LEU ALA          
SEQRES  13 A  281  ALA ARG LEU GLU PRO PRO GLU GLN ARG LYS LYS THR ILE          
SEQRES  14 A  281  CYS GLY THR PRO ASN TYR VAL ALA PRO GLU VAL LEU LEU          
SEQRES  15 A  281  ARG GLN GLY HIS GLY PRO GLU ALA ASP VAL TRP SER LEU          
SEQRES  16 A  281  GLY CYS VAL MET TYR THR LEU LEU CYS GLY SER PRO PRO          
SEQRES  17 A  281  PHE GLU THR ALA ASP LEU LYS GLU THR TYR ARG CYS ILE          
SEQRES  18 A  281  LYS GLN VAL HIS TYR THR LEU PRO ALA SER LEU SER LEU          
SEQRES  19 A  281  PRO ALA ARG GLN LEU LEU ALA ALA ILE LEU ARG ALA SER          
SEQRES  20 A  281  PRO ARG ASP ARG PRO SER ILE ASP GLN ILE LEU ARG HIS          
SEQRES  21 A  281  ASP PHE PHE THR LYS GLY TYR THR PRO ASP ARG LEU PRO          
SEQRES  22 A  281  ILE SER SER CYS VAL THR VAL PRO                              
HET    9ZP  A1333      35                                                       
HET    SO4  A1334       5                                                       
HETNAM     9ZP 4-[[(4R)-5-CYCLOPENTYL-4-ETHYL-3A,4-DIHYDRO-                     
HETNAM   2 9ZP  3H-[1,2,4]TRIAZOLO[4,3-F]PTERIDIN-7-YL]AMINO]-                  
HETNAM   3 9ZP  N-CYCLOPROPYL-3-METHOXY-BENZAMIDE                               
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  9ZP    C25 H32 N8 O2                                                
FORMUL   3  SO4    O4 S 2-                                                      
FORMUL   4  HOH   *228(H2 O)                                                    
HELIX    1   1 SER A   96  ALA A   99  5                                   4    
HELIX    2   2 LYS A  100  ARG A  115  1                                  16    
HELIX    3   3 SER A  146  HIS A  155  1                                  10    
HELIX    4   4 LEU A  158  ARG A  179  1                                  22    
HELIX    5   5 LYS A  187  GLY A  189  5                                   3    
HELIX    6   6 ALA A  228  LEU A  233  1                                   6    
HELIX    7   7 GLY A  238  GLY A  256  1                                  19    
HELIX    8   8 ASP A  264  GLN A  274  1                                  11    
HELIX    9   9 SER A  284  LEU A  295  1                                  12    
HELIX   10  10 SER A  298  ARG A  302  5                                   5    
HELIX   11  11 SER A  304  ARG A  310  1                                   7    
HELIX   12  12 HIS A  311  LYS A  316  1                                   6    
HELIX   13  13 PRO A  324  VAL A  329  5                                   6    
SHEET    1  AA 6 ILE A  53  THR A  54  0                                        
SHEET    2  AA 6 TYR A  62  GLY A  69 -1  O  TYR A  62   N  THR A  54           
SHEET    3  AA 6 ARG A  75  ASP A  81 -1  O  CYS A  76   N  LEU A  68           
SHEET    4  AA 6 ALA A  87  PRO A  94 -1  O  TYR A  88   N  ALA A  79           
SHEET    5  AA 6 ASN A 134  LEU A 139 -1  O  ILE A 135   N  ILE A  93           
SHEET    6  AA 6 PHE A 125  GLU A 130 -1  N  SER A 126   O  PHE A 138           
SHEET    1  AB 2 ILE A 181  LEU A 182  0                                        
SHEET    2  AB 2 ALA A 208  ARG A 209 -1  O  ALA A 208   N  LEU A 182           
SHEET    1  AC 2 PHE A 191  ILE A 193  0                                        
SHEET    2  AC 2 LEU A 199  VAL A 201 -1  O  LYS A 200   N  PHE A 192           
CISPEP   1 GLY A   72    PHE A   73          0         3.33                     
SITE     1 AC1 16 ARG A  66  LEU A  67  LEU A  68  GLY A  69                    
SITE     2 AC1 16 CYS A  76  ALA A  89  LYS A  91  VAL A 123                    
SITE     3 AC1 16 LEU A 139  GLU A 140  LEU A 141  CYS A 142                    
SITE     4 AC1 16 LYS A 145  PHE A 192  HOH A2033  HOH A2152                    
SITE     1 AC2  8 ARG A  57  HIS A 177  VAL A 243  SER A 304                    
SITE     2 AC2  8 ILE A 305  HOH A2188  HOH A2219  HOH A2228                    
CRYST1  144.140   56.370   45.320  90.00  96.83  90.00 C 1 2 1       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      0.006938  0.000000  0.000831        0.00000                         
SCALE2      0.000000  0.017740  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.022223        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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