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Database: PDB
Entry: 6FVF
LinkDB: 6FVF
Original site: 6FVF 
HEADER    TRANSFERASE                             02-MAR-18   6FVF              
TITLE     THE STRUCTURE OF CK2ALPHA WITH CCH503 BOUND                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CASEIN KINASE II SUBUNIT ALPHA;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 2-329;                                            
COMPND   5 SYNONYM: CK II ALPHA;                                                
COMPND   6 EC: 2.7.11.1;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CSNK2A1, CK2A1;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PHAT2                                     
KEYWDS    CK2ALPHA, CK2A, FRAGMENT BASED DRUG DISCOVERY, HIGH CONCENTRATION     
KEYWDS   2 SCREENING, SELECTIVE ATP COMPETITIVE INHIBITORS, SURFACE ENTROPHY    
KEYWDS   3 REDUCTION, TRANSFERASE                                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.BREAR,R.PRUDENT,B.LAUDET,O.FILHOL,C.COCHET,C.SAUTEL,V.MOUCADEL,     
AUTHOR   2 B.BESTGEN,M.ENGEL,M.ETTAOUSSI,T.LOMBERGET,M.LE BORGNE,I.KUFAREVA,    
AUTHOR   3 R.ABAGYAN,M.HYVONEN                                                  
REVDAT   1   19-JUN-19 6FVF    0                                                
JRNL        AUTH   R.PRUDENT,B.LAUDET,O.FILHOL,C.COCHET,C.SAUTEL,V.MOUCADEL,    
JRNL        AUTH 2 B.BESTGEN,M.ENGEL,M.ETTAOUSSI,T.LOMBERGET,M.LE BORGNE,       
JRNL        AUTH 3 I.KUFAREVA,R.ABAGYAN,P.BREAR,M.HYVONEN                       
JRNL        TITL   STRUCTURE-BASED DISCOVERY OF SMALL MOLECULES TARGETING THE   
JRNL        TITL 2 FLEXIBLE CK2 SUBUNIT INTERFACE                               
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.47 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.10.3                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.47                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 58.53                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 52535                          
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)  : 0.201                          
REMARK   3   R VALUE            (WORKING SET)  : 0.200                          
REMARK   3   FREE R VALUE                      : 0.222                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.070                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 2664                           
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               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.47                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.51                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.07                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 3844                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2679                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 3641                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2679                   
REMARK   3   BIN FREE R VALUE                        : 0.2672                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.28                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 203                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2748                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 45                                      
REMARK   3   SOLVENT ATOMS            : 163                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.96                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -5.72060                                             
REMARK   3    B22 (A**2) : 3.77130                                              
REMARK   3    B33 (A**2) : 1.94930                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 3.37760                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : NULL                
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.080               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.078               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.080               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.078               
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      : 0.956                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.952                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2948   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 4008   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1042   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 73     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 464    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2948   ; 20.000 ; 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   : 353    ; 5.000  ; 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   : 3621   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.99                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.18                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 17.84                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6FVF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-MAR-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200009010.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-JUN-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I02                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97949                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DIALS                              
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.5.26                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 52646                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.470                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 58.530                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 3.200                              
REMARK 200  R MERGE                    (I) : 0.05500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.0000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.47                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.51                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 1.03800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 5CU6                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.67                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.01                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 112.5MM MES PH 6.5, 35% GLYCEROL         
REMARK 280  ETHOXYLATE, 180 MM AMMONIUM ACETATE, VAPOR DIFFUSION, HANGING       
REMARK 280  DROP, TEMPERATURE 298K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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       22.62500            
REMARK 290   SMTRY3   2  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 TOTAL BURIED SURFACE AREA: 400 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 15210 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 3.0 KCAL/MOL                          
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     SER A     2                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    VAL A  42      -60.97    -94.34                                   
REMARK 500    ARG A 107       -2.36     60.76                                   
REMARK 500    THR A 119     -179.73    -51.68                                   
REMARK 500    ASP A 156       43.37   -148.27                                   
REMARK 500    ASP A 175       74.63     51.65                                   
REMARK 500    ALA A 193      163.08     60.67                                   
REMARK 500    ALA A 193      162.46     60.67                                   
REMARK 500    MET A 208       56.28    -91.98                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     ATP A  402                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 503 A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ATP A 402                 
DBREF  6FVF A    2   329  UNP    P68400   CSK21_HUMAN      2    329             
SEQADV 6FVF SER A   21  UNP  P68400    ARG    21 ENGINEERED MUTATION            
SEQADV 6FVF ALA A   74  UNP  P68400    LYS    74 ENGINEERED MUTATION            
SEQADV 6FVF ALA A   75  UNP  P68400    LYS    75 ENGINEERED MUTATION            
SEQADV 6FVF ALA A   76  UNP  P68400    LYS    76 ENGINEERED MUTATION            
SEQRES   1 A  328  SER GLY PRO VAL PRO SER ARG ALA ARG VAL TYR THR ASP          
SEQRES   2 A  328  VAL ASN THR HIS ARG PRO SER GLU TYR TRP ASP TYR GLU          
SEQRES   3 A  328  SER HIS VAL VAL GLU TRP GLY ASN GLN ASP ASP TYR GLN          
SEQRES   4 A  328  LEU VAL ARG LYS LEU GLY ARG GLY LYS TYR SER GLU VAL          
SEQRES   5 A  328  PHE GLU ALA ILE ASN ILE THR ASN ASN GLU LYS VAL VAL          
SEQRES   6 A  328  VAL LYS ILE LEU LYS PRO VAL ALA ALA ALA LYS ILE LYS          
SEQRES   7 A  328  ARG GLU ILE LYS ILE LEU GLU ASN LEU ARG GLY GLY PRO          
SEQRES   8 A  328  ASN ILE ILE THR LEU ALA ASP ILE VAL LYS ASP PRO VAL          
SEQRES   9 A  328  SER ARG THR PRO ALA LEU VAL PHE GLU HIS VAL ASN ASN          
SEQRES  10 A  328  THR ASP PHE LYS GLN LEU TYR GLN THR LEU THR ASP TYR          
SEQRES  11 A  328  ASP ILE ARG PHE TYR MET TYR GLU ILE LEU LYS ALA LEU          
SEQRES  12 A  328  ASP TYR CYS HIS SER MET GLY ILE MET HIS ARG ASP VAL          
SEQRES  13 A  328  LYS PRO HIS ASN VAL MET ILE ASP HIS GLU HIS ARG LYS          
SEQRES  14 A  328  LEU ARG LEU ILE ASP TRP GLY LEU ALA GLU PHE TYR HIS          
SEQRES  15 A  328  PRO GLY GLN GLU TYR ASN VAL ARG VAL ALA SER ARG TYR          
SEQRES  16 A  328  PHE LYS GLY PRO GLU LEU LEU VAL ASP TYR GLN MET TYR          
SEQRES  17 A  328  ASP TYR SER LEU ASP MET TRP SER LEU GLY CYS MET LEU          
SEQRES  18 A  328  ALA SER MET ILE PHE ARG LYS GLU PRO PHE PHE HIS GLY          
SEQRES  19 A  328  HIS ASP ASN TYR ASP GLN LEU VAL ARG ILE ALA LYS VAL          
SEQRES  20 A  328  LEU GLY THR GLU ASP LEU TYR ASP TYR ILE ASP LYS TYR          
SEQRES  21 A  328  ASN ILE GLU LEU ASP PRO ARG PHE ASN ASP ILE LEU GLY          
SEQRES  22 A  328  ARG HIS SER ARG LYS ARG TRP GLU ARG PHE VAL HIS SER          
SEQRES  23 A  328  GLU ASN GLN HIS LEU VAL SER PRO GLU ALA LEU ASP PHE          
SEQRES  24 A  328  LEU ASP LYS LEU LEU ARG TYR ASP HIS GLN SER ARG LEU          
SEQRES  25 A  328  THR ALA ARG GLU ALA MET GLU HIS PRO TYR PHE TYR THR          
SEQRES  26 A  328  VAL VAL LYS                                                  
HET    503  A 401      34                                                       
HET    ATP  A 402      11                                                       
HETNAM     503 [1-[2-(PHENYLSULFONYLAMINO)ETHYL]PIPERIDIN-4-YL]METHYL           
HETNAM   2 503  5-FLUORANYL-2-METHOXY-1~{H}-INDOLE-3-CARBOXYLATE                
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE                                        
FORMUL   2  503    C24 H28 F N3 O5 S                                            
FORMUL   3  ATP    C10 H16 N5 O13 P3                                            
FORMUL   4  HOH   *163(H2 O)                                                    
HELIX    1 AA1 PRO A   20  ASP A   25  1                                   6    
HELIX    2 AA2 TYR A   26  HIS A   29  5                                   4    
HELIX    3 AA3 ASN A   35  ASP A   37  5                                   3    
HELIX    4 AA4 PRO A   72  ALA A   76  5                                   5    
HELIX    5 AA5 LYS A   77  LEU A   88  1                                  12    
HELIX    6 AA6 ASP A  120  TYR A  125  1                                   6    
HELIX    7 AA7 THR A  129  MET A  150  1                                  22    
HELIX    8 AA8 LYS A  158  HIS A  160  5                                   3    
HELIX    9 AA9 SER A  194  LYS A  198  5                                   5    
HELIX   10 AB1 GLY A  199  VAL A  204  1                                   6    
HELIX   11 AB2 TYR A  211  ARG A  228  1                                  18    
HELIX   12 AB3 ASP A  237  GLY A  250  1                                  14    
HELIX   13 AB4 THR A  251  TYR A  261  1                                  11    
HELIX   14 AB5 ASP A  266  ILE A  272  5                                   7    
HELIX   15 AB6 ARG A  280  VAL A  285  5                                   6    
HELIX   16 AB7 ASN A  289  VAL A  293  5                                   5    
HELIX   17 AB8 SER A  294  LEU A  305  1                                  12    
HELIX   18 AB9 ASP A  308  ARG A  312  5                                   5    
HELIX   19 AC1 THR A  314  GLU A  320  1                                   7    
HELIX   20 AC2 HIS A  321  TYR A  325  5                                   5    
SHEET    1 AA1 5 TYR A  39  ARG A  47  0                                        
SHEET    2 AA1 5 SER A  51  ASN A  58 -1  O  VAL A  53   N  GLY A  46           
SHEET    3 AA1 5 LYS A  64  LEU A  70 -1  O  ILE A  69   N  GLU A  52           
SHEET    4 AA1 5 PRO A 109  GLU A 114 -1  O  LEU A 111   N  LYS A  68           
SHEET    5 AA1 5 LEU A  97  LYS A 102 -1  N  ASP A  99   O  VAL A 112           
SHEET    1 AA2 2 ILE A 152  MET A 153  0                                        
SHEET    2 AA2 2 GLU A 180  PHE A 181 -1  O  GLU A 180   N  MET A 153           
SHEET    1 AA3 2 VAL A 162  ASP A 165  0                                        
SHEET    2 AA3 2 LYS A 170  LEU A 173 -1  O  ARG A 172   N  MET A 163           
CISPEP   1 GLU A  230    PRO A  231          0        -4.68                     
SITE     1 AC1 18 GLN A  36  TYR A  39  LEU A  41  GLU A  52                    
SITE     2 AC1 18 ILE A  69  LEU A  70  LYS A  71  PRO A  72                    
SITE     3 AC1 18 VAL A 101  ASP A 103  VAL A 105  SER A 106                    
SITE     4 AC1 18 THR A 108  ALA A 110  ARG A 280  HOH A 561                    
SITE     5 AC1 18 HOH A 601  HOH A 614                                          
SITE     1 AC2  4 VAL A  66  ILE A  95  VAL A 116  ILE A 174                    
CRYST1   58.987   45.250   62.751  90.00 111.15  90.00 P 1 21 1      2          
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      0.016953  0.000000  0.006559        0.00000                         
SCALE2      0.000000  0.022099  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017087        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system