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Database: PDB
Entry: 3AT4
LinkDB: 3AT4
Original site: 3AT4 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       23-DEC-10   3AT4              
TITLE     CRYSTAL STRUCTURE OF CK2ALPHA WITH PYRADINE DERIVERTIVE               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CASEIN KINASE II SUBUNIT ALPHA;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 1-335;                                            
COMPND   5 SYNONYM: CK II ALPHA;                                                
COMPND   6 EC: 2.7.11.1;                                                        
COMPND   7 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: CSNK2A1;                                                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PGEX-6P1                                  
KEYWDS    CK2, KINASE, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.KINOSHITA                                                           
REVDAT   2   16-NOV-11 3AT4    1       HET    HETATM                            
REVDAT   1   09-NOV-11 3AT4    0                                                
JRNL        AUTH   T.KINOSHITA,Y.SEKIGUCHI,H.FUKADA,T.NAKANIWA,T.TADA,          
JRNL        AUTH 2 S.NAKAMURA,K.KITAURA,H.OHNO,Y.SUZUKI,A.HIRASAWA,I.NAKANISHI, 
JRNL        AUTH 3 G.TSUJIMOTO                                                  
JRNL        TITL   A DETAILED THERMODYNAMIC PROFILE OF CYCLOPENTYL AND          
JRNL        TITL 2 ISOPROPYL DERIVATIVES BINDING TO CK2 KINASE                  
JRNL        REF    MOL.CELL.BIOCHEM.             V. 356    97 2011              
JRNL        REFN                   ISSN 0300-8177                               
JRNL        PMID   21735094                                                     
JRNL        DOI    10.1007/S11010-011-0960-9                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.66                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 15657                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.242                           
REMARK   3   FREE R VALUE                     : 0.251                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 827                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : NULL                 
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE                    (NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : NULL                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL                 
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 16481                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 2793                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 28                                      
REMARK   3   SOLVENT ATOMS            : 139                                     
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) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3AT4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 06-JAN-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB029662.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-NOV-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 95                                 
REMARK 200  PH                             : 8                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : BL-17A                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16647                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 38.660                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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: MOLREP                                                
REMARK 200 STARTING MODEL: 2ZJW                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 36.57                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.94                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25% ETHYLENEGLYCOL, PH 8, VAPOR          
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 277K                           
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       25.63200            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.61300            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       38.65250            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.61300            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       25.63200            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       38.65250            
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    -4                                                      
REMARK 465     PRO A    -3                                                      
REMARK 465     LEU A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     SER A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ARG A   333                                                      
REMARK 465     MET A   334                                                      
REMARK 465     GLY A   335                                                      
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    SER A  51      174.75    176.47                                   
REMARK 500    VAL A  73      -22.71   -152.14                                   
REMARK 500    LYS A  74      128.62    129.43                                   
REMARK 500    ASP A 120      119.20    -38.00                                   
REMARK 500    ASP A 156       45.42   -153.60                                   
REMARK 500    ASP A 175       86.98     48.67                                   
REMARK 500    ALA A 193     -178.55     59.91                                   
REMARK 500    ARG A 195      -67.20    -20.27                                   
REMARK 500    ASP A 205       40.43     73.32                                   
REMARK 500    MET A 208       47.13    -82.01                                   
REMARK 500    ASP A 210     -157.21   -145.18                                   
REMARK 500    VAL A 327       71.01     -8.00                                   
REMARK 500    VAL A 328       59.67     -3.90                                   
REMARK 500    LYS A 329      125.09    -23.80                                   
REMARK 500    ASP A 330      -75.00    -28.63                                   
REMARK 500    GLN A 331      -91.20     48.72                                   
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 CCK A 336                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3AT2   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3AT3   RELATED DB: PDB                                   
DBREF  3AT4 A    1   335  UNP    P68400   CSK21_HUMAN      1    335             
SEQADV 3AT4 GLY A   -4  UNP  P68400              EXPRESSION TAG                 
SEQADV 3AT4 PRO A   -3  UNP  P68400              EXPRESSION TAG                 
SEQADV 3AT4 LEU A   -2  UNP  P68400              EXPRESSION TAG                 
SEQADV 3AT4 GLY A   -1  UNP  P68400              EXPRESSION TAG                 
SEQADV 3AT4 SER A    0  UNP  P68400              EXPRESSION TAG                 
SEQRES   1 A  340  GLY PRO LEU GLY SER MET SER GLY PRO VAL PRO SER ARG          
SEQRES   2 A  340  ALA ARG VAL TYR THR ASP VAL ASN THR HIS ARG PRO ARG          
SEQRES   3 A  340  GLU TYR TRP ASP TYR GLU SER HIS VAL VAL GLU TRP GLY          
SEQRES   4 A  340  ASN GLN ASP ASP TYR GLN LEU VAL ARG LYS LEU GLY ARG          
SEQRES   5 A  340  GLY LYS TYR SER GLU VAL PHE GLU ALA ILE ASN ILE THR          
SEQRES   6 A  340  ASN ASN GLU LYS VAL VAL VAL LYS ILE LEU LYS PRO VAL          
SEQRES   7 A  340  LYS LYS LYS LYS ILE LYS ARG GLU ILE LYS ILE LEU GLU          
SEQRES   8 A  340  ASN LEU ARG GLY GLY PRO ASN ILE ILE THR LEU ALA ASP          
SEQRES   9 A  340  ILE VAL LYS ASP PRO VAL SER ARG THR PRO ALA LEU VAL          
SEQRES  10 A  340  PHE GLU HIS VAL ASN ASN THR ASP PHE LYS GLN LEU TYR          
SEQRES  11 A  340  GLN THR LEU THR ASP TYR ASP ILE ARG PHE TYR MET TYR          
SEQRES  12 A  340  GLU ILE LEU LYS ALA LEU ASP TYR CYS HIS SER MET GLY          
SEQRES  13 A  340  ILE MET HIS ARG ASP VAL LYS PRO HIS ASN VAL MET ILE          
SEQRES  14 A  340  ASP HIS GLU HIS ARG LYS LEU ARG LEU ILE ASP TRP GLY          
SEQRES  15 A  340  LEU ALA GLU PHE TYR HIS PRO GLY GLN GLU TYR ASN VAL          
SEQRES  16 A  340  ARG VAL ALA SER ARG TYR PHE LYS GLY PRO GLU LEU LEU          
SEQRES  17 A  340  VAL ASP TYR GLN MET TYR ASP TYR SER LEU ASP MET TRP          
SEQRES  18 A  340  SER LEU GLY CYS MET LEU ALA SER MET ILE PHE ARG LYS          
SEQRES  19 A  340  GLU PRO PHE PHE HIS GLY HIS ASP ASN TYR ASP GLN LEU          
SEQRES  20 A  340  VAL ARG ILE ALA LYS VAL LEU GLY THR GLU ASP LEU TYR          
SEQRES  21 A  340  ASP TYR ILE ASP LYS TYR ASN ILE GLU LEU ASP PRO ARG          
SEQRES  22 A  340  PHE ASN ASP ILE LEU GLY ARG HIS SER ARG LYS ARG TRP          
SEQRES  23 A  340  GLU ARG PHE VAL HIS SER GLU ASN GLN HIS LEU VAL SER          
SEQRES  24 A  340  PRO GLU ALA LEU ASP PHE LEU ASP LYS LEU LEU ARG TYR          
SEQRES  25 A  340  ASP HIS GLN SER ARG LEU THR ALA ARG GLU ALA MET GLU          
SEQRES  26 A  340  HIS PRO TYR PHE TYR THR VAL VAL LYS ASP GLN ALA ARG          
SEQRES  27 A  340  MET GLY                                                      
HET    CCK  A 336      28                                                       
HETNAM     CCK [1-(6-{6-[(1-METHYLETHYL)AMINO]-1H-INDAZOL-1-                    
HETNAM   2 CCK  YL}PYRAZIN-2-YL)-1H-PYRROL-3-YL]ACETIC ACID                     
FORMUL   2  CCK    C20 H20 N6 O2                                                
FORMUL   3  HOH   *139(H2 O)                                                    
HELIX    1   1 PRO A   20  ASP A   25  1                                   6    
HELIX    2   2 TYR A   26  HIS A   29  5                                   4    
HELIX    3   3 ASN A   35  ASP A   37  5                                   3    
HELIX    4   4 LYS A   74  ARG A   89  1                                  16    
HELIX    5   5 ASP A  120  TYR A  125  1                                   6    
HELIX    6   6 THR A  129  MET A  150  1                                  22    
HELIX    7   7 LYS A  158  HIS A  160  5                                   3    
HELIX    8   8 HIS A  166  ARG A  169  5                                   4    
HELIX    9   9 SER A  194  LYS A  198  5                                   5    
HELIX   10  10 GLY A  199  ASP A  205  1                                   7    
HELIX   11  11 TYR A  211  ARG A  228  1                                  18    
HELIX   12  12 ASP A  237  GLY A  250  1                                  14    
HELIX   13  13 GLY A  250  TYR A  261  1                                  12    
HELIX   14  14 ASP A  266  ASN A  270  5                                   5    
HELIX   15  15 ARG A  280  VAL A  285  5                                   6    
HELIX   16  16 ASN A  289  VAL A  293  5                                   5    
HELIX   17  17 SER A  294  LYS A  303  1                                  10    
HELIX   18  18 ASP A  308  ARG A  312  5                                   5    
HELIX   19  19 THR A  314  MET A  319  1                                   6    
HELIX   20  20 GLU A  320  TYR A  325  5                                   6    
SHEET    1   A 5 TYR A  39  GLY A  48  0                                        
SHEET    2   A 5 SER A  51  ASN A  58 -1  O  SER A  51   N  GLY A  48           
SHEET    3   A 5 LYS A  64  LEU A  70 -1  O  VAL A  65   N  ALA A  56           
SHEET    4   A 5 PRO A 109  GLU A 114 -1  O  LEU A 111   N  LYS A  68           
SHEET    5   A 5 LEU A  97  LYS A 102 -1  N  VAL A 101   O  ALA A 110           
SHEET    1   B 2 ILE A 152  MET A 153  0                                        
SHEET    2   B 2 GLU A 180  PHE A 181 -1  O  GLU A 180   N  MET A 153           
SHEET    1   C 2 VAL A 162  ASP A 165  0                                        
SHEET    2   C 2 LYS A 170  LEU A 173 -1  O  LYS A 170   N  ASP A 165           
CISPEP   1 GLU A  230    PRO A  231          0        -0.28                     
SITE     1 AC1 12 LEU A  45  VAL A  53  VAL A  66  LYS A  68                    
SITE     2 AC1 12 PHE A 113  GLU A 114  VAL A 116  MET A 163                    
SITE     3 AC1 12 ILE A 174  ASP A 175  HOH A 338  HOH A 382                    
CRYST1   51.264   77.305   79.226  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      0.019507  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012936  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012622        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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