GenomeNet

Database: PDB
Entry: 4GG7
LinkDB: 4GG7
Original site: 4GG7 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       06-AUG-12   4GG7              
TITLE     CRYSTAL STRUCTURE OF CMET IN COMPLEX WITH NOVEL INHIBITOR             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEPATOCYTE GROWTH FACTOR RECEPTOR;                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: HGF RECEPTOR, HGF/SF RECEPTOR, PROTO-ONCOGENE C-MET, SCATTER
COMPND   5 FACTOR RECEPTOR, SF RECEPTOR, TYROSINE-PROTEIN KINASE MET;           
COMPND   6 EC: 2.7.10.1;                                                        
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: CMET, MET;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    C-MET INHIBITOR, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Q.F.LIU,T.T.CHEN,Y.C.XU                                               
REVDAT   2   17-OCT-12 4GG7    1       JRNL                                     
REVDAT   1   03-OCT-12 4GG7    0                                                
JRNL        AUTH   K.WU,J.AI,Q.LIU,T.CHEN,A.ZHAO,X.PENG,Y.WANG,Y.JI,Q.YAO,Y.XU, 
JRNL        AUTH 2 M.GENG,A.ZHANG                                               
JRNL        TITL   MULTISUBSTITUTED QUINOXALINES AND PYRIDO[2,3-D]PYRIMIDINES:  
JRNL        TITL 2 SYNTHESIS AND SAR STUDY AS TYROSINE KINASE C-MET INHIBITORS. 
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  22  6368 2012              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   22985853                                                     
JRNL        DOI    10.1016/J.BMCL.2012.08.075                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.27 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8_1069)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.27                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.15                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 19514                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.210                           
REMARK   3   R VALUE            (WORKING SET) : 0.204                           
REMARK   3   FREE R VALUE                     : 0.262                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1952                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 38.1526 -  5.4649    0.98     1398   156  0.2315 0.2652        
REMARK   3     2  5.4649 -  4.3396    1.00     1328   147  0.1754 0.2266        
REMARK   3     3  4.3396 -  3.7916    1.00     1306   145  0.1716 0.2300        
REMARK   3     4  3.7916 -  3.4452    1.00     1285   144  0.1879 0.2304        
REMARK   3     5  3.4452 -  3.1984    1.00     1274   142  0.2019 0.2836        
REMARK   3     6  3.1984 -  3.0099    1.00     1263   139  0.2090 0.2423        
REMARK   3     7  3.0099 -  2.8592    1.00     1269   142  0.2160 0.2816        
REMARK   3     8  2.8592 -  2.7348    1.00     1264   140  0.2173 0.2958        
REMARK   3     9  2.7348 -  2.6295    0.96     1200   133  0.2128 0.2894        
REMARK   3    10  2.6295 -  2.5388    0.96     1206   135  0.2214 0.3161        
REMARK   3    11  2.5388 -  2.4594    0.97     1212   134  0.2218 0.3146        
REMARK   3    12  2.4594 -  2.3891    0.97     1217   135  0.2318 0.3104        
REMARK   3    13  2.3891 -  2.3263    0.97     1209   135  0.2338 0.2891        
REMARK   3    14  2.3263 -  2.2700    0.92     1131   125  0.2494 0.3146        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.300            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.010           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 40.28                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.77                          
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008           2321                                  
REMARK   3   ANGLE     :  1.134           3144                                  
REMARK   3   CHIRALITY :  0.079            342                                  
REMARK   3   PLANARITY :  0.005            393                                  
REMARK   3   DIHEDRAL  : 16.836            860                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4GG7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-AUG-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB074142.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-MAR-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRF                               
REMARK 200  BEAMLINE                       : BL17U                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9791                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 19514                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.270                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 38.150                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.17500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.7100                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.27                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.33                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.73400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.340                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.34                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.82                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M TRIS-HCL, 15% GLYCEROL, 12% MPD,    
REMARK 280  5% ISOPROPANOL, 14% PEG5000, PH 7.5, VAPOR DIFFUSION, HANGING       
REMARK 280  DROP, TEMPERATURE 293K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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       93.58800            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       32.93350            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       32.93350            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       46.79400            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       32.93350            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       32.93350            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      140.38200            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       32.93350            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       32.93350            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       46.79400            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       32.93350            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       32.93350            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000      140.38200            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       93.58800            
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  1028                                                      
REMARK 465     GLY A  1029                                                      
REMARK 465     SER A  1030                                                      
REMARK 465     SER A  1031                                                      
REMARK 465     HIS A  1032                                                      
REMARK 465     HIS A  1033                                                      
REMARK 465     HIS A  1034                                                      
REMARK 465     HIS A  1035                                                      
REMARK 465     HIS A  1036                                                      
REMARK 465     HIS A  1037                                                      
REMARK 465     GLY A  1038                                                      
REMARK 465     ASP A  1039                                                      
REMARK 465     SER A  1040                                                      
REMARK 465     ASP A  1041                                                      
REMARK 465     ILE A  1042                                                      
REMARK 465     SER A  1043                                                      
REMARK 465     SER A  1044                                                      
REMARK 465     PRO A  1045                                                      
REMARK 465     LEU A  1046                                                      
REMARK 465     LEU A  1047                                                      
REMARK 465     GLN A  1048                                                      
REMARK 465     ASN A  1049                                                      
REMARK 465     THR A  1050                                                      
REMARK 465     VAL A  1051                                                      
REMARK 465     HIS A  1052                                                      
REMARK 465     ILE A  1053                                                      
REMARK 465     ASP A  1054                                                      
REMARK 465     LEU A  1055                                                      
REMARK 465     SER A  1056                                                      
REMARK 465     ALA A  1057                                                      
REMARK 465     LEU A  1058                                                      
REMARK 465     ASN A  1059                                                      
REMARK 465     PRO A  1060                                                      
REMARK 465     GLU A  1061                                                      
REMARK 465     LEU A  1062                                                      
REMARK 465     VAL A  1063                                                      
REMARK 465     ILE A  1115                                                      
REMARK 465     THR A  1116                                                      
REMARK 465     ASP A  1117                                                      
REMARK 465     ILE A  1345                                                      
REMARK 465     GLY A  1346                                                      
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     GLN A1064    CG   CD   OE1  NE2                                  
REMARK 470     SER A1152    OG                                                  
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 A1065      -14.45     75.62                                   
REMARK 500    GLU A1082       79.04   -110.27                                   
REMARK 500    ASP A1099     -176.32    -68.18                                   
REMARK 500    HIS A1136      146.44   -170.85                                   
REMARK 500    ARG A1203      -19.01     85.25                                   
REMARK 500    ASP A1204       46.34   -143.53                                   
REMARK 500    ALA A1221     -141.82   -116.60                                   
REMARK 500    THR A1343     -153.59    -92.46                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A1608        DISTANCE =  5.91 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 0J8 A 1401                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4GG5   RELATED DB: PDB                                   
DBREF  4GG7 A 1038  1346  UNP    P08581   MET_HUMAN     1038   1346             
SEQADV 4GG7 MET A 1028  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 GLY A 1029  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 SER A 1030  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 SER A 1031  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 HIS A 1032  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 HIS A 1033  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 HIS A 1034  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 HIS A 1035  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 HIS A 1036  UNP  P08581              EXPRESSION TAG                 
SEQADV 4GG7 HIS A 1037  UNP  P08581              EXPRESSION TAG                 
SEQRES   1 A  319  MET GLY SER SER HIS HIS HIS HIS HIS HIS GLY ASP SER          
SEQRES   2 A  319  ASP ILE SER SER PRO LEU LEU GLN ASN THR VAL HIS ILE          
SEQRES   3 A  319  ASP LEU SER ALA LEU ASN PRO GLU LEU VAL GLN ALA VAL          
SEQRES   4 A  319  GLN HIS VAL VAL ILE GLY PRO SER SER LEU ILE VAL HIS          
SEQRES   5 A  319  PHE ASN GLU VAL ILE GLY ARG GLY HIS PHE GLY CYS VAL          
SEQRES   6 A  319  TYR HIS GLY THR LEU LEU ASP ASN ASP GLY LYS LYS ILE          
SEQRES   7 A  319  HIS CYS ALA VAL LYS SER LEU ASN ARG ILE THR ASP ILE          
SEQRES   8 A  319  GLY GLU VAL SER GLN PHE LEU THR GLU GLY ILE ILE MET          
SEQRES   9 A  319  LYS ASP PHE SER HIS PRO ASN VAL LEU SER LEU LEU GLY          
SEQRES  10 A  319  ILE CYS LEU ARG SER GLU GLY SER PRO LEU VAL VAL LEU          
SEQRES  11 A  319  PRO TYR MET LYS HIS GLY ASP LEU ARG ASN PHE ILE ARG          
SEQRES  12 A  319  ASN GLU THR HIS ASN PRO THR VAL LYS ASP LEU ILE GLY          
SEQRES  13 A  319  PHE GLY LEU GLN VAL ALA LYS GLY MET LYS TYR LEU ALA          
SEQRES  14 A  319  SER LYS LYS PHE VAL HIS ARG ASP LEU ALA ALA ARG ASN          
SEQRES  15 A  319  CYS MET LEU ASP GLU LYS PHE THR VAL LYS VAL ALA ASP          
SEQRES  16 A  319  PHE GLY LEU ALA ARG ASP MET TYR ASP LYS GLU TYR TYR          
SEQRES  17 A  319  SER VAL HIS ASN LYS THR GLY ALA LYS LEU PRO VAL LYS          
SEQRES  18 A  319  TRP MET ALA LEU GLU SER LEU GLN THR GLN LYS PHE THR          
SEQRES  19 A  319  THR LYS SER ASP VAL TRP SER PHE GLY VAL LEU LEU TRP          
SEQRES  20 A  319  GLU LEU MET THR ARG GLY ALA PRO PRO TYR PRO ASP VAL          
SEQRES  21 A  319  ASN THR PHE ASP ILE THR VAL TYR LEU LEU GLN GLY ARG          
SEQRES  22 A  319  ARG LEU LEU GLN PRO GLU TYR CYS PRO ASP PRO LEU TYR          
SEQRES  23 A  319  GLU VAL MET LEU LYS CYS TRP HIS PRO LYS ALA GLU MET          
SEQRES  24 A  319  ARG PRO SER PHE SER GLU LEU VAL SER ARG ILE SER ALA          
SEQRES  25 A  319  ILE PHE SER THR PHE ILE GLY                                  
HET    0J8  A1401      36                                                       
HETNAM     0J8 N-(3-NITROBENZYL)-6-[1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-            
HETNAM   2 0J8  YL]-2-(TRIFLUOROMETHYL)PYRIDO[2,3-D]PYRIMIDIN-4-AMINE           
FORMUL   2  0J8    C23 H21 F3 N8 O2                                             
FORMUL   3  HOH   *133(H2 O)                                                    
HELIX    1   1 VAL A 1066  VAL A 1070  5                                   5    
HELIX    2   2 GLY A 1072  SER A 1074  5                                   3    
HELIX    3   3 GLU A 1120  PHE A 1134  1                                  15    
HELIX    4   4 ASP A 1164  ASN A 1171  1                                   8    
HELIX    5   5 THR A 1177  LYS A 1198  1                                  22    
HELIX    6   6 ALA A 1206  ARG A 1208  5                                   3    
HELIX    7   7 PHE A 1223  ARG A 1227  5                                   5    
HELIX    8   8 ASP A 1231  TYR A 1235  5                                   5    
HELIX    9   9 PRO A 1246  MET A 1250  5                                   5    
HELIX   10  10 ALA A 1251  GLN A 1258  1                                   8    
HELIX   11  11 THR A 1261  THR A 1278  1                                  18    
HELIX   12  12 ASP A 1291  GLN A 1298  1                                   8    
HELIX   13  13 PRO A 1309  TRP A 1320  1                                  12    
HELIX   14  14 LYS A 1323  ARG A 1327  5                                   5    
HELIX   15  15 SER A 1329  THR A 1343  1                                  15    
SHEET    1   A 5 LEU A1076  GLY A1087  0                                        
SHEET    2   A 5 GLY A1090  LEU A1098 -1  O  THR A1096   N  ILE A1077           
SHEET    3   A 5 LYS A1104  LEU A1112 -1  O  VAL A1109   N  TYR A1093           
SHEET    4   A 5 LEU A1154  PRO A1158 -1  O  LEU A1157   N  ALA A1108           
SHEET    5   A 5 GLY A1144  CYS A1146 -1  N  GLY A1144   O  VAL A1156           
SHEET    1   B 2 CYS A1210  LEU A1212  0                                        
SHEET    2   B 2 VAL A1218  VAL A1220 -1  O  LYS A1219   N  MET A1211           
SHEET    1   C 2 SER A1236  VAL A1237  0                                        
SHEET    2   C 2 LYS A1244  LEU A1245 -1  O  LEU A1245   N  SER A1236           
SITE     1 AC1 16 ILE A1084  ALA A1108  LEU A1140  LEU A1157                    
SITE     2 AC1 16 PRO A1158  TYR A1159  MET A1160  LYS A1161                    
SITE     3 AC1 16 ARG A1208  ASN A1209  MET A1211  ALA A1221                    
SITE     4 AC1 16 ASP A1222  ALA A1226  TYR A1230  HOH A1521                    
CRYST1   65.867   65.867  187.176  90.00  90.00  90.00 P 41 21 2     8          
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      0.015182  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015182  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.005343        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system