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Database: PDB
Entry: 2P2H
LinkDB: 2P2H
Original site: 2P2H 
HEADER    TRANSFERASE                             07-MAR-07   2P2H              
TITLE     CRYSTAL STRUCTURE OF THE VEGFR2 KINASE DOMAIN IN COMPLEX WITH A       
TITLE    2 PYRIDINYL-TRIAZINE INHIBITOR                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2;             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN;                                             
COMPND   5 SYNONYM: VEGFR-2, KINASE INSERT DOMAIN RECEPTOR, PROTEIN-TYROSINE    
COMPND   6 KINASE RECEPTOR FLK-1, CD309 ANTIGEN;                                
COMPND   7 EC: 2.7.10.1;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 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: KDR, FLK1;                                                     
SOURCE   6 EXPRESSION_SYSTEM: TRICHOPLUSIA NI;                                  
SOURCE   7 EXPRESSION_SYSTEM_COMMON: CABBAGE LOOPER;                            
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7111;                                       
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS                           
KEYWDS    RECEPTOR TYROSINE KINASE, KDR, TRANSFERASE                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.A.WHITTINGTON,J.L.KIM,A.M.LONG,P.ROSE,Y.GU,H.ZHAO                   
REVDAT   3   16-AUG-17 2P2H    1       SOURCE REMARK                            
REVDAT   2   24-FEB-09 2P2H    1       VERSN                                    
REVDAT   1   20-MAR-07 2P2H    0                                                
JRNL        AUTH   B.L.HODOUS,S.D.GEUNS-MEYER,P.E.HUGHES,B.K.ALBRECHT,S.BELLON, 
JRNL        AUTH 2 J.BREADY,S.CAENEPEEL,V.J.CEE,S.C.CHAFFEE,A.COXON,M.EMERY,    
JRNL        AUTH 3 J.FRETLAND,P.GALLANT,Y.GU,D.HOFFMAN,R.E.JOHNSON,R.KENDALL,   
JRNL        AUTH 4 J.L.KIM,A.M.LONG,M.MORRISON,P.R.OLIVIERI,V.F.PATEL,          
JRNL        AUTH 5 A.POLVERINO,P.ROSE,P.TEMPEST,L.WANG,D.A.WHITTINGTON,H.ZHAO   
JRNL        TITL   EVOLUTION OF A HIGHLY SELECTIVE AND POTENT                   
JRNL        TITL 2 2-(PYRIDIN-2-YL)-1,3,5-TRIAZINE TIE-2 KINASE INHIBITOR       
JRNL        REF    J.MED.CHEM.                   V.  50   611 2007              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   17253678                                                     
JRNL        DOI    10.1021/JM061107L                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 26.99                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1404753.625                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 93.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 37484                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.205                           
REMARK   3   FREE R VALUE                     : 0.229                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1870                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.005                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.95                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.07                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 83.80                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 5193                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2830                       
REMARK   3   BIN FREE R VALUE                    : 0.3180                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.30                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 292                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.019                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2358                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 32                                      
REMARK   3   SOLVENT ATOMS            : 283                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.99000                                             
REMARK   3    B22 (A**2) : 5.37000                                              
REMARK   3    B33 (A**2) : -2.38000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.23                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.20                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.27                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.21                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.007                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.220                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 21.00                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.742                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 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 : FLAT MODEL                                           
REMARK   3   KSOL        : 0.38                                                 
REMARK   3   BSOL        : 33.80                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2P2H COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-MAR-07.                  
REMARK 100 THE DEPOSITION ID IS D_1000041883.                                   
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                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 37501                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.8                               
REMARK 200  DATA REDUNDANCY                : 2.600                              
REMARK 200  R MERGE                    (I) : 0.04100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.02                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 76.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.32900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: EPMR 2.4                                              
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 66.79                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.70                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 8.0, VAPOR DIFFUSION, HANGING DROP,   
REMARK 280  TEMPERATURE 277K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2                        
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       33.29750            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       68.45750            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       33.29750            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       68.45750            
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 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   843                                                      
REMARK 465     ALA A   844                                                      
REMARK 465     PHE A   845                                                      
REMARK 465     GLY A   846                                                      
REMARK 465     ARG A  1051                                                      
REMARK 465     ASP A  1052                                                      
REMARK 465     ILE A  1053                                                      
REMARK 465     PTR A  1054                                                      
REMARK 465     LYS A  1055                                                      
REMARK 465     ASP A  1056                                                      
REMARK 465     PRO A  1057                                                      
REMARK 465     ASP A  1058                                                      
REMARK 465     PTR A  1059                                                      
REMARK 465     VAL A  1060                                                      
REMARK 465     ARG A  1061                                                      
REMARK 465     LYS A  1062                                                      
REMARK 465     GLY A  1063                                                      
REMARK 465     ASP A  1064                                                      
REMARK 465     ALA A  1065                                                      
REMARK 465     HIS A  1176                                                      
REMARK 465     HIS A  1177                                                      
REMARK 465     HIS A  1178                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   SG   CYS A   862     SG   CYS A   862     2555     1.66            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    ALA A 860      164.59    172.16                                   
REMARK 500    ARG A1027      -19.49     82.34                                   
REMARK 500    ASP A1028       45.03   -140.29                                   
REMARK 500    ASP A1112     -165.30   -122.45                                   
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 994 A 501                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2P2I   RELATED DB: PDB                                   
DBREF  2P2H A  815   939  UNP    P35968   VGFR2_HUMAN    815    939             
DBREF  2P2H A  990  1171  UNP    P35968   VGFR2_HUMAN    990   1171             
SEQADV 2P2H ALA A  817  UNP  P35968    CYS   817 ENGINEERED                     
SEQADV 2P2H THR A  916  UNP  P35968    VAL   916 ENGINEERED                     
SEQADV 2P2H VAL A  990  UNP  P35968    GLU   990 ENGINEERED                     
SEQADV 2P2H ARG A 1172  UNP  P35968              CLONING ARTIFACT               
SEQADV 2P2H HIS A 1173  UNP  P35968              EXPRESSION TAG                 
SEQADV 2P2H HIS A 1174  UNP  P35968              EXPRESSION TAG                 
SEQADV 2P2H HIS A 1175  UNP  P35968              EXPRESSION TAG                 
SEQADV 2P2H HIS A 1176  UNP  P35968              EXPRESSION TAG                 
SEQADV 2P2H HIS A 1177  UNP  P35968              EXPRESSION TAG                 
SEQADV 2P2H HIS A 1178  UNP  P35968              EXPRESSION TAG                 
SEQRES   1 A  314  GLU HIS ALA GLU ARG LEU PRO TYR ASP ALA SER LYS TRP          
SEQRES   2 A  314  GLU PHE PRO ARG ASP ARG LEU LYS LEU GLY LYS PRO LEU          
SEQRES   3 A  314  GLY ARG GLY ALA PHE GLY GLN VAL ILE GLU ALA ASP ALA          
SEQRES   4 A  314  PHE GLY ILE ASP LYS THR ALA THR CYS ARG THR VAL ALA          
SEQRES   5 A  314  VAL LYS MET LEU LYS GLU GLY ALA THR HIS SER GLU HIS          
SEQRES   6 A  314  ARG ALA LEU MET SER GLU LEU LYS ILE LEU ILE HIS ILE          
SEQRES   7 A  314  GLY HIS HIS LEU ASN VAL VAL ASN LEU LEU GLY ALA CYS          
SEQRES   8 A  314  THR LYS PRO GLY GLY PRO LEU MET VAL ILE THR GLU PHE          
SEQRES   9 A  314  CYS LYS PHE GLY ASN LEU SER THR TYR LEU ARG SER LYS          
SEQRES  10 A  314  ARG ASN GLU PHE VAL PRO TYR LYS VAL ALA PRO GLU ASP          
SEQRES  11 A  314  LEU TYR LYS ASP PHE LEU THR LEU GLU HIS LEU ILE CYS          
SEQRES  12 A  314  TYR SER PHE GLN VAL ALA LYS GLY MET GLU PHE LEU ALA          
SEQRES  13 A  314  SER ARG LYS CYS ILE HIS ARG ASP LEU ALA ALA ARG ASN          
SEQRES  14 A  314  ILE LEU LEU SER GLU LYS ASN VAL VAL LYS ILE CYS ASP          
SEQRES  15 A  314  PHE GLY LEU ALA ARG ASP ILE PTR LYS ASP PRO ASP PTR          
SEQRES  16 A  314  VAL ARG LYS GLY ASP ALA ARG LEU PRO LEU LYS TRP MET          
SEQRES  17 A  314  ALA PRO GLU THR ILE PHE ASP ARG VAL TYR THR ILE GLN          
SEQRES  18 A  314  SER ASP VAL TRP SER PHE GLY VAL LEU LEU TRP GLU ILE          
SEQRES  19 A  314  PHE SER LEU GLY ALA SER PRO TYR PRO GLY VAL LYS ILE          
SEQRES  20 A  314  ASP GLU GLU PHE CYS ARG ARG LEU LYS GLU GLY THR ARG          
SEQRES  21 A  314  MET ARG ALA PRO ASP TYR THR THR PRO GLU MET TYR GLN          
SEQRES  22 A  314  THR MET LEU ASP CYS TRP HIS GLY GLU PRO SER GLN ARG          
SEQRES  23 A  314  PRO THR PHE SER GLU LEU VAL GLU HIS LEU GLY ASN LEU          
SEQRES  24 A  314  LEU GLN ALA ASN ALA GLN GLN ASP ARG HIS HIS HIS HIS          
SEQRES  25 A  314  HIS HIS                                                      
HET    994  A 501      32                                                       
HETNAM     994 4-(2-ANILINOPYRIDIN-3-YL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,          
HETNAM   2 994  3,5-TRIAZIN-2-AMINE                                             
FORMUL   2  994    C23 H22 N6 O3                                                
FORMUL   3  HOH   *283(H2 O)                                                    
HELIX    1   1 HIS A  816  LEU A  820  5                                   5    
HELIX    2   2 ASP A  823  GLU A  828  1                                   6    
HELIX    3   3 PRO A  830  ASP A  832  5                                   3    
HELIX    4   4 THR A  875  GLY A  893  1                                  19    
HELIX    5   5 ASN A  923  SER A  930  1                                   8    
HELIX    6   6 PRO A  992  LYS A  997  5                                   6    
HELIX    7   7 THR A 1001  ARG A 1022  1                                  22    
HELIX    8   8 ALA A 1030  ARG A 1032  5                                   3    
HELIX    9   9 GLU A 1038  ASN A 1040  5                                   3    
HELIX   10  10 LEU A 1067  MET A 1072  5                                   6    
HELIX   11  11 ALA A 1073  ARG A 1080  1                                   8    
HELIX   12  12 THR A 1083  PHE A 1099  1                                  17    
HELIX   13  13 ASP A 1112  GLY A 1122  1                                  11    
HELIX   14  14 THR A 1132  TRP A 1143  1                                  12    
HELIX   15  15 GLU A 1146  ARG A 1150  5                                   5    
HELIX   16  16 THR A 1152  GLN A 1169  1                                  18    
SHEET    1   A 5 LEU A 834  GLY A 841  0                                        
SHEET    2   A 5 VAL A 848  PHE A 854 -1  O  VAL A 848   N  LEU A 840           
SHEET    3   A 5 CYS A 862  MET A 869 -1  O  VAL A 867   N  ILE A 849           
SHEET    4   A 5 MET A 913  GLU A 917 -1  O  THR A 916   N  ALA A 866           
SHEET    5   A 5 LEU A 901  CYS A 905 -1  N  LEU A 902   O  ILE A 915           
SHEET    1   B 2 ILE A1034  LEU A1036  0                                        
SHEET    2   B 2 VAL A1042  ILE A1044 -1  O  LYS A1043   N  LEU A1035           
CISPEP   1 ALA A  991    PRO A  992          0        -0.02                     
SITE     1 AC1 14 HOH A  61  VAL A 848  ALA A 866  LYS A 868                    
SITE     2 AC1 14 GLU A 885  THR A 916  GLU A 917  PHE A 918                    
SITE     3 AC1 14 CYS A 919  LYS A 920  PHE A 921  GLY A 922                    
SITE     4 AC1 14 LEU A1035  CYS A1045                                          
CRYST1   66.595  136.915   58.725  90.00  90.00  90.00 P 21 21 2     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      0.015016  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007304  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017029        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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