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Database: PDB
Entry: 3CJG
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HEADER    TRANSFERASE                             12-MAR-08   3CJG              
TITLE     CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 3,4,5-TRIMETHOXY ANILINE
TITLE    2 CONTAINING PYRIMIDINE                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2;             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN; RESIDUES 806-939 AND 994-1168;              
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                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 GENE: KDR, FLK1;                                                     
SOURCE   5 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE   7 OTHER_DETAILS: KID INSERT REMOVED                                    
KEYWDS    VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2. VEGFR-2, KINASE INSERT 
KEYWDS   2 DOMAIN RECEPTOR, PROTEIN-TYROSINE KINASE RECEPTOR FLK-1,             
KEYWDS   3 ANGIOGENESIS, ATP-BINDING, DEVELOPMENTAL PROTEIN, DIFFERENTIATION,   
KEYWDS   4 GLYCOPROTEIN, HOST-VIRUS INTERACTION, IMMUNOGLOBULIN DOMAIN,         
KEYWDS   5 MEMBRANE, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN, TRANSFERASE,           
KEYWDS   6 TRANSMEMBRANE, TYROSINE-PROTEIN KINASE                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.T.NOLTE                                                             
REVDAT   5   25-OCT-17 3CJG    1       REMARK                                   
REVDAT   4   23-AUG-17 3CJG    1       SOURCE                                   
REVDAT   3   13-JUL-11 3CJG    1       VERSN                                    
REVDAT   2   24-FEB-09 3CJG    1       VERSN                                    
REVDAT   1   07-OCT-08 3CJG    0                                                
JRNL        AUTH   P.A.HARRIS,A.BOLOOR,M.CHEUNG,R.KUMAR,R.M.CROSBY,             
JRNL        AUTH 2 R.G.DAVIS-WARD,A.H.EPPERLY,K.W.HINKLE,R.N.HUNTER,            
JRNL        AUTH 3 J.H.JOHNSON,V.B.KNICK,C.P.LAUDEMAN,D.K.LUTTRELL,R.A.MOOK,    
JRNL        AUTH 4 R.T.NOLTE,S.K.RUDOLPH,J.R.SZEWCZYK,A.T.TRUESDALE,J.M.VEAL,   
JRNL        AUTH 5 L.WANG,J.A.STAFFORD                                          
JRNL        TITL   DISCOVERY OF                                                 
JRNL        TITL 2 5-[[4-[(2,3-DIMETHYL-2H-INDAZOL-6-YL)                        
JRNL        TITL 3 METHYLAMINO]-2-PYRIMIDINYL]AMINO]-2-METHYL-BENZENESULFONAMID 
JRNL        TITL 4 E (PAZOPANIB), A NOVEL AND POTENT VASCULAR ENDOTHELIAL       
JRNL        TITL 5 GROWTH FACTOR RECEPTOR INHIBITOR.                            
JRNL        REF    J.MED.CHEM.                   V.  51  4632 2008              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   18620382                                                     
JRNL        DOI    10.1021/JM800566M                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.25 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.25                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.95                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 16534                          
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) : 0.209                           
REMARK   3   R VALUE            (WORKING SET) : 0.207                           
REMARK   3   FREE R VALUE                     : 0.253                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 544                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.25                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.31                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1104                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 91.51                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2730                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 38                           
REMARK   3   BIN FREE R VALUE                    : 0.2500                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2249                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 41                                      
REMARK   3   SOLVENT ATOMS            : 116                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : 40.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 47.87                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.98000                                              
REMARK   3    B22 (A**2) : -2.77000                                             
REMARK   3    B33 (A**2) : -0.21000                                             
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.287         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.223         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.170         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 13.266        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.949                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.927                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2401 ; 0.011 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  1655 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3250 ; 1.277 ; 1.982       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  4010 ; 0.868 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   294 ;18.458 ; 5.204       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   107 ;36.536 ;22.991       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   412 ;14.870 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    19 ;17.807 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   347 ; 0.073 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2681 ; 0.004 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   511 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   505 ; 0.208 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  1744 ; 0.188 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1189 ; 0.179 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  1187 ; 0.085 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):    96 ; 0.132 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):     4 ; 0.066 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    21 ; 0.191 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     8 ; 0.180 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1479 ; 0.615 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   579 ; 0.111 ; 1.500       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2315 ; 1.060 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1068 ; 1.398 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   935 ; 2.049 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   814        A   918                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.6140  29.8450  11.3540              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.3159 T22:  -0.1604                                     
REMARK   3      T33:  -0.2146 T12:  -0.0432                                     
REMARK   3      T13:  -0.0016 T23:  -0.0332                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4051 L22:   6.0334                                     
REMARK   3      L33:   5.8286 L12:  -1.0658                                     
REMARK   3      L13:  -1.6792 L23:   0.4694                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1408 S12:  -0.3065 S13:   0.1560                       
REMARK   3      S21:   0.4726 S22:   0.0434 S23:  -0.4943                       
REMARK   3      S31:  -0.2688 S32:   0.8209 S33:  -0.1843                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   919        A  1166                          
REMARK   3    ORIGIN FOR THE GROUP (A):   1.7680  55.6880  18.4510              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.3275 T22:  -0.2372                                     
REMARK   3      T33:  -0.1913 T12:  -0.0023                                     
REMARK   3      T13:   0.0305 T23:  -0.0486                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3586 L22:   7.0300                                     
REMARK   3      L33:   7.3804 L12:   0.3952                                     
REMARK   3      L13:  -1.0553 L23:   3.1832                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0782 S12:   0.0273 S13:   0.0475                       
REMARK   3      S21:  -0.3363 S22:   0.2016 S23:  -0.3176                       
REMARK   3      S31:  -0.2203 S32:   0.4765 S33:  -0.1233                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3CJG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-MAR-08.                  
REMARK 100 THE DEPOSITION ID IS D_1000046849.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-MAR-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00                               
REMARK 200  MONOCHROMATOR                  : SI111                              
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16998                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.250                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY                : 6.900                              
REMARK 200  R MERGE                    (I) : 0.04600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 40.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.25                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.33                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.40100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.760                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: UNLIGANDED VEGFR2 KINASE DOMAIN SOLVED IN HOUSE -    
REMARK 200  SIMILAR TO PDB ENTRY 1VR2                                           
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.09                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.46                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: VAPOR DIFFUSION, HANGING DROP            
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       18.85000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       48.50500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       47.77000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       48.50500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       18.85000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       47.77000            
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     MET A   804                                                      
REMARK 465     ASP A   805                                                      
REMARK 465     PRO A   806                                                      
REMARK 465     ASP A   807                                                      
REMARK 465     GLU A   808                                                      
REMARK 465     LEU A   809                                                      
REMARK 465     PRO A   810                                                      
REMARK 465     LEU A   811                                                      
REMARK 465     ASP A   812                                                      
REMARK 465     GLU A   813                                                      
REMARK 465     GLY A   841                                                      
REMARK 465     ALA A   842                                                      
REMARK 465     PHE A   843                                                      
REMARK 465     TYR A  1052                                                      
REMARK 465     LYS A  1053                                                      
REMARK 465     ASP A  1054                                                      
REMARK 465     PRO A  1055                                                      
REMARK 465     ASP A  1056                                                      
REMARK 465     TYR A  1057                                                      
REMARK 465     VAL A  1058                                                      
REMARK 465     ARG A  1059                                                      
REMARK 465     LYS A  1060                                                      
REMARK 465     GLY A  1061                                                      
REMARK 465     ASP A  1062                                                      
REMARK 465     ALA A  1063                                                      
REMARK 465     ARG A  1064                                                      
REMARK 465     LEU A  1065                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A 905    CE   NZ                                             
REMARK 470     LYS A 995    CG   CD   CE   NZ                                   
REMARK 470     PHE A 997    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     LEU A1047    CG   CD1  CD2                                       
REMARK 470     GLN A1163    CG   CD   OE1  NE2                                  
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 858       43.81    -74.73                                   
REMARK 500    TYR A 936       14.74     45.88                                   
REMARK 500    LYS A 995       22.78    117.91                                   
REMARK 500    ASP A 996        1.64   -174.58                                   
REMARK 500    ASP A1026       44.57   -151.06                                   
REMARK 500    SER A1035     -167.54   -114.04                                   
REMARK 500    CYS A1043     -162.35   -120.91                                   
REMARK 500    ASP A1044       86.88     48.63                                   
REMARK 500    LEU A1067      -54.69     74.80                                   
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 SO4 A 1                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 2                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE KIM A 1167                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1VR2   RELATED DB: PDB                                   
REMARK 900 RELATED STRUCTURE OF THE UNLIGANDED VERSION OF THE PROTEIN           
REMARK 900 RELATED ID: 1Y6A   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 2-ANILINO-5- ARYL-     
REMARK 900 OXAZOLE INHIBITOR                                                    
REMARK 900 RELATED ID: 1Y6B   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 2-ANILINO-5- ARYL-     
REMARK 900 OXAZOLE INHIBITOR                                                    
REMARK 900 RELATED ID: 1YWN   RELATED DB: PDB                                   
REMARK 900 VEGFR2 IN COMPLEX WITH A NOVEL 4-AMINO-FURO[2,3-D]PYRIMIDINE         
REMARK 900 RELATED ID: 3CJF   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 3,4,5-TRIMETHOXY       
REMARK 900 ANILINE CONTAINING PYRIMIDINE, KIL                                   
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 K -> N CONFLICT IN UNP ENTRY P35968                                  
DBREF  3CJG A  804   937  UNP    P35968   VGFR2_HUMAN    806    939             
DBREF  3CJG A  992  1166  UNP    P35968   VGFR2_HUMAN    994   1168             
SEQADV 3CJG ASN A  833  UNP  P35968    LYS   835 SEE REMARK 999                 
SEQRES   1 A  309  MET ASP PRO ASP GLU LEU PRO LEU ASP GLU HIS CYS GLU          
SEQRES   2 A  309  ARG LEU PRO TYR ASP ALA SER LYS TRP GLU PHE PRO ARG          
SEQRES   3 A  309  ASP ARG LEU ASN LEU GLY LYS PRO LEU GLY ARG GLY ALA          
SEQRES   4 A  309  PHE GLY GLN VAL ILE GLU ALA ASP ALA PHE GLY ILE ASP          
SEQRES   5 A  309  LYS THR ALA THR CSO ARG THR VAL ALA VAL LYS MET LEU          
SEQRES   6 A  309  LYS GLU GLY ALA THR HIS SER GLU HIS ARG ALA LEU MET          
SEQRES   7 A  309  SER GLU LEU LYS ILE LEU ILE HIS ILE GLY HIS HIS LEU          
SEQRES   8 A  309  ASN VAL VAL ASN LEU LEU GLY ALA CYS THR LYS PRO GLY          
SEQRES   9 A  309  GLY PRO LEU MET VAL ILE VAL GLU PHE CYS LYS PHE GLY          
SEQRES  10 A  309  ASN LEU SER THR TYR LEU ARG SER LYS ARG ASN GLU PHE          
SEQRES  11 A  309  VAL PRO TYR LYS ASP LEU TYR LYS ASP PHE LEU THR LEU          
SEQRES  12 A  309  GLU HIS LEU ILE CYS TYR SER PHE GLN VAL ALA LYS GLY          
SEQRES  13 A  309  MET GLU PHE LEU ALA SER ARG LYS CSO ILE HIS ARG ASP          
SEQRES  14 A  309  LEU ALA ALA ARG ASN ILE LEU LEU SER GLU LYS ASN VAL          
SEQRES  15 A  309  VAL LYS ILE CYS ASP PHE GLY LEU ALA ARG ASP ILE TYR          
SEQRES  16 A  309  LYS ASP PRO ASP TYR VAL ARG LYS GLY ASP ALA ARG LEU          
SEQRES  17 A  309  PRO LEU LYS TRP MET ALA PRO GLU THR ILE PHE ASP ARG          
SEQRES  18 A  309  VAL TYR THR ILE GLN SER ASP VAL TRP SER PHE GLY VAL          
SEQRES  19 A  309  LEU LEU TRP GLU ILE PHE SER LEU GLY ALA SER PRO TYR          
SEQRES  20 A  309  PRO GLY VAL LYS ILE ASP GLU GLU PHE CYS ARG ARG LEU          
SEQRES  21 A  309  LYS GLU GLY THR ARG MET ARG ALA PRO ASP TYR THR THR          
SEQRES  22 A  309  PRO GLU MET TYR GLN THR MET LEU ASP CYS TRP HIS GLY          
SEQRES  23 A  309  GLU PRO SER GLN ARG PRO THR PHE SER GLU LEU VAL GLU          
SEQRES  24 A  309  HIS LEU GLY ASN LEU LEU GLN ALA ASN ALA                      
MODRES 3CJG CSO A  860  CYS  S-HYDROXYCYSTEINE                                  
MODRES 3CJG CSO A 1022  CYS  S-HYDROXYCYSTEINE                                  
HET    CSO  A 860      14                                                       
HET    CSO  A1022       7                                                       
HET    SO4  A   1       5                                                       
HET    SO4  A   2       5                                                       
HET    KIM  A1167      31                                                       
HETNAM     CSO S-HYDROXYCYSTEINE                                                
HETNAM     SO4 SULFATE ION                                                      
HETNAM     KIM N~4~-METHYL-N~4~-(3-METHYL-1H-INDAZOL-6-YL)-N~2~-(3,4,           
HETNAM   2 KIM  5-TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE                       
FORMUL   1  CSO    2(C3 H7 N O3 S)                                              
FORMUL   2  SO4    2(O4 S 2-)                                                   
FORMUL   4  KIM    C22 H24 N6 O3                                                
FORMUL   5  HOH   *116(H2 O)                                                    
HELIX    1   1 ASP A  821  GLU A  826  1                                   6    
HELIX    2   2 PRO A  828  ASP A  830  5                                   3    
HELIX    3   3 THR A  873  GLY A  891  1                                  19    
HELIX    4   4 ASN A  921  SER A  928  1                                   8    
HELIX    5   5 THR A  999  ARG A 1020  1                                  22    
HELIX    6   6 ALA A 1028  ARG A 1030  5                                   3    
HELIX    7   7 GLU A 1036  ASN A 1038  5                                   3    
HELIX    8   8 ALA A 1071  ARG A 1078  1                                   8    
HELIX    9   9 THR A 1081  SER A 1098  1                                  18    
HELIX   10  10 ASP A 1110  GLY A 1120  1                                  11    
HELIX   11  11 THR A 1130  TRP A 1141  1                                  12    
HELIX   12  12 GLU A 1144  ARG A 1148  5                                   5    
HELIX   13  13 THR A 1150  ALA A 1166  1                                  17    
SHEET    1   A 5 LEU A 832  GLY A 839  0                                        
SHEET    2   A 5 GLN A 845  PHE A 852 -1  O  GLU A 848   N  LYS A 836           
SHEET    3   A 5 CSO A 860  MET A 867 -1  O  MET A 867   N  GLN A 845           
SHEET    4   A 5 MET A 911  GLU A 915 -1  O  VAL A 914   N  ALA A 864           
SHEET    5   A 5 LEU A 899  CYS A 903 -1  N  LEU A 900   O  ILE A 913           
SHEET    1   B 2 CSO A1022  ILE A1023  0                                        
SHEET    2   B 2 ARG A1049  ASP A1050 -1  O  ARG A1049   N  ILE A1023           
SHEET    1   C 2 ILE A1032  LEU A1034  0                                        
SHEET    2   C 2 VAL A1040  ILE A1042 -1  O  LYS A1041   N  LEU A1033           
LINK         C   THR A 859                 N  ACSO A 860     1555   1555  1.34  
LINK         C   THR A 859                 N  BCSO A 860     1555   1555  1.33  
LINK         C  ACSO A 860                 N  AARG A 861     1555   1555  1.33  
LINK         C  BCSO A 860                 N  BARG A 861     1555   1555  1.33  
LINK         C   LYS A1021                 N   CSO A1022     1555   1555  1.34  
LINK         C   CSO A1022                 N   ILE A1023     1555   1555  1.33  
SITE     1 AC1  7 LYS A 824  GLU A 826  PHE A 827  ILE A 854                    
SITE     2 AC1  7 LYS A 856  LEU A 900  HOH A1249                               
SITE     1 AC2  5 ARG A 930  ALA A1101  SER A1102  HOH A1185                    
SITE     2 AC2  5 HOH A1259                                                     
SITE     1 AC3 11 LEU A 838  LYS A 866  GLU A 883  GLU A 915                    
SITE     2 AC3 11 PHE A 916  CYS A 917  LYS A 918  GLY A 920                    
SITE     3 AC3 11 LEU A1033  HOH A1230  HOH A1233                               
CRYST1   37.700   95.540   97.010  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      0.026525  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010467  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010308        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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