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Database: PDB
Entry: 5XDK
LinkDB: 5XDK
Original site: 5XDK 
HEADER    TRANSFERASE                             28-MAR-17   5XDK              
TITLE     CRYSTAL STRUCTURE OF EGFR 696-1022 T790M IN COMPLEX WITH CO-1686      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EPIDERMAL GROWTH FACTOR RECEPTOR;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 696-1022;                                     
COMPND   5 SYNONYM: PROTO-ONCOGENE C-ERBB-1,RECEPTOR TYROSINE-PROTEIN KINASE    
COMPND   6 ERBB-1;                                                              
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: EGFR, ERBB, ERBB1, HER1;                                       
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS                           
KEYWDS    EGFR, T790M, INHIBITOR, TRANSFERASE                                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    X.E.YAN,C.H.YUN                                                       
REVDAT   1   13-DEC-17 5XDK    0                                                
JRNL        AUTH   X.E.YAN,S.J.ZHU,L.LIANG,P.ZHAO,H.G.CHOI,C.H.YUN              
JRNL        TITL   STRUCTURAL BASIS OF MUTANT-SELECTIVITY AND DRUG-RESISTANCE   
JRNL        TITL 2 RELATED TO CO-1686.                                          
JRNL        REF    ONCOTARGET                    V.   8 53508 2017              
JRNL        REFN                   ESSN 1949-2553                               
JRNL        PMID   28881827                                                     
JRNL        DOI    10.18632/ONCOTARGET.18588                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.35 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (DEV_2400)                                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.35                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.99                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 20894                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.219                           
REMARK   3   R VALUE            (WORKING SET) : 0.217                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.170                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1080                            
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 42.0006 -  4.6907    1.00     2644   128  0.1908 0.2248        
REMARK   3     2  4.6907 -  3.7239    1.00     2604   133  0.1740 0.2133        
REMARK   3     3  3.7239 -  3.2534    1.00     2543   147  0.2110 0.2169        
REMARK   3     4  3.2534 -  2.9560    1.00     2539   136  0.2434 0.3009        
REMARK   3     5  2.9560 -  2.7442    1.00     2544   139  0.2458 0.2549        
REMARK   3     6  2.7442 -  2.5824    1.00     2514   146  0.2611 0.2689        
REMARK   3     7  2.5824 -  2.4531    0.99     2497   144  0.2823 0.3212        
REMARK   3     8  2.4531 -  2.3463    0.77     1929   107  0.3065 0.3341        
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)     : 0.290            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.410           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  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      :  0.013           2491                                  
REMARK   3   ANGLE     :  1.304           3374                                  
REMARK   3   CHIRALITY :  0.104            380                                  
REMARK   3   PLANARITY :  0.011            420                                  
REMARK   3   DIHEDRAL  : 25.256            959                                  
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 5XDK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 13-APR-17.                  
REMARK 100 THE DEPOSITION ID IS D_1300003323.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 28-JUN-15                          
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                       : BL18U1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97861                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20894                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.346                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.9                               
REMARK 200  DATA REDUNDANCY                : 16.70                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 27.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.35                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.43                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 2JIT                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 63.82                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.40                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.07 M HEPES PH7.5, 0.9 M TRI-SODIUM     
REMARK 280  CITRATE, 5 MM TCEP., VAPOR DIFFUSION, HANGING DROP, TEMPERATURE     
REMARK 280  293K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 3                            
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,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   Z,X,Y                                                   
REMARK 290       6555   Z,-X,-Y                                                 
REMARK 290       7555   -Z,-X,Y                                                 
REMARK 290       8555   -Z,X,-Y                                                 
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y,Z,-X                                                 
REMARK 290      11555   Y,-Z,-X                                                 
REMARK 290      12555   -Y,-Z,X                                                 
REMARK 290      13555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290      14555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290      15555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290      16555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290      17555   Z+1/2,X+1/2,Y+1/2                                       
REMARK 290      18555   Z+1/2,-X+1/2,-Y+1/2                                     
REMARK 290      19555   -Z+1/2,-X+1/2,Y+1/2                                     
REMARK 290      20555   -Z+1/2,X+1/2,-Y+1/2                                     
REMARK 290      21555   Y+1/2,Z+1/2,X+1/2                                       
REMARK 290      22555   -Y+1/2,Z+1/2,-X+1/2                                     
REMARK 290      23555   Y+1/2,-Z+1/2,-X+1/2                                     
REMARK 290      24555   -Y+1/2,-Z+1/2,X+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        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   6  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  13  1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       72.73550            
REMARK 290   SMTRY3  13  0.000000  0.000000  1.000000       72.73550            
REMARK 290   SMTRY1  14 -1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY2  14  0.000000 -1.000000  0.000000       72.73550            
REMARK 290   SMTRY3  14  0.000000  0.000000  1.000000       72.73550            
REMARK 290   SMTRY1  15 -1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY2  15  0.000000  1.000000  0.000000       72.73550            
REMARK 290   SMTRY3  15  0.000000  0.000000 -1.000000       72.73550            
REMARK 290   SMTRY1  16  1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY2  16  0.000000 -1.000000  0.000000       72.73550            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000       72.73550            
REMARK 290   SMTRY1  17  0.000000  0.000000  1.000000       72.73550            
REMARK 290   SMTRY2  17  1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY3  17  0.000000  1.000000  0.000000       72.73550            
REMARK 290   SMTRY1  18  0.000000  0.000000  1.000000       72.73550            
REMARK 290   SMTRY2  18 -1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY3  18  0.000000 -1.000000  0.000000       72.73550            
REMARK 290   SMTRY1  19  0.000000  0.000000 -1.000000       72.73550            
REMARK 290   SMTRY2  19 -1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY3  19  0.000000  1.000000  0.000000       72.73550            
REMARK 290   SMTRY1  20  0.000000  0.000000 -1.000000       72.73550            
REMARK 290   SMTRY2  20  1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY3  20  0.000000 -1.000000  0.000000       72.73550            
REMARK 290   SMTRY1  21  0.000000  1.000000  0.000000       72.73550            
REMARK 290   SMTRY2  21  0.000000  0.000000  1.000000       72.73550            
REMARK 290   SMTRY3  21  1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY1  22  0.000000 -1.000000  0.000000       72.73550            
REMARK 290   SMTRY2  22  0.000000  0.000000  1.000000       72.73550            
REMARK 290   SMTRY3  22 -1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY1  23  0.000000  1.000000  0.000000       72.73550            
REMARK 290   SMTRY2  23  0.000000  0.000000 -1.000000       72.73550            
REMARK 290   SMTRY3  23 -1.000000  0.000000  0.000000       72.73550            
REMARK 290   SMTRY1  24  0.000000 -1.000000  0.000000       72.73550            
REMARK 290   SMTRY2  24  0.000000  0.000000 -1.000000       72.73550            
REMARK 290   SMTRY3  24  1.000000  0.000000  0.000000       72.73550            
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   692                                                      
REMARK 465     ALA A   693                                                      
REMARK 465     MET A   694                                                      
REMARK 465     GLY A   695                                                      
REMARK 465     GLU A   749                                                      
REMARK 465     SER A   991                                                      
REMARK 465     PRO A   992                                                      
REMARK 465     THR A   993                                                      
REMARK 465     ASP A   994                                                      
REMARK 465     SER A   995                                                      
REMARK 465     ASN A   996                                                      
REMARK 465     PHE A   997                                                      
REMARK 465     TYR A   998                                                      
REMARK 465     ARG A   999                                                      
REMARK 465     ALA A  1000                                                      
REMARK 465     LEU A  1001                                                      
REMARK 465     MET A  1002                                                      
REMARK 465     ASP A  1003                                                      
REMARK 465     GLU A  1004                                                      
REMARK 465     GLU A  1005                                                      
REMARK 465     PRO A  1019                                                      
REMARK 465     GLN A  1020                                                      
REMARK 465     GLN A  1021                                                      
REMARK 465     GLY A  1022                                                      
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     GLU A 697    CD   OE1  OE2                                       
REMARK 470     GLU A 709    CD   OE1  OE2                                       
REMARK 470     GLU A 734    CD   OE1  OE2                                       
REMARK 470     GLU A 736    OE2                                                 
REMARK 470     ARG A 748    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU A 758    CD   OE1  OE2                                       
REMARK 470     ARG A 832    NH2                                                 
REMARK 470     GLU A 865    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 867    CG   CD   CE   NZ                                   
REMARK 470     TYR A 869    CD2  CE2  CZ   OH                                   
REMARK 470     GLU A 922    CD   OE1  OE2                                       
REMARK 470     ARG A 973    CZ   NH1  NH2                                       
REMARK 470     GLN A 982    CD   OE1  NE2                                       
REMARK 470     GLU A 985    CD   OE1  OE2                                       
REMARK 470     ARG A 986    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     HIS A 988    CG   ND1  CD2  CE1  NE2                             
REMARK 470     MET A1007    CG   SD   CE                                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   NH2  ARG A   831     O    HOH A  1201              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PRO A 919   C   -  N   -  CD  ANGL. DEV. = -14.5 DEGREES          
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    ARG A 836       -9.14     76.47                                   
REMARK 500    ASP A 855       71.93     59.56                                   
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 A1306        DISTANCE =  8.72 ANGSTROMS                       
REMARK 525    HOH A1307        DISTANCE =  8.80 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 8JC A 1101                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5XDL   RELATED DB: PDB                                   
DBREF  5XDK A  696  1022  UNP    P00533   EGFR_HUMAN     696   1022             
SEQADV 5XDK GLY A  692  UNP  P00533              EXPRESSION TAG                 
SEQADV 5XDK ALA A  693  UNP  P00533              EXPRESSION TAG                 
SEQADV 5XDK MET A  694  UNP  P00533              EXPRESSION TAG                 
SEQADV 5XDK GLY A  695  UNP  P00533              EXPRESSION TAG                 
SEQADV 5XDK MET A  790  UNP  P00533    THR   790 ENGINEERED MUTATION            
SEQRES   1 A  331  GLY ALA MET GLY GLY GLU ALA PRO ASN GLN ALA LEU LEU          
SEQRES   2 A  331  ARG ILE LEU LYS GLU THR GLU PHE LYS LYS ILE LYS VAL          
SEQRES   3 A  331  LEU GLY SER GLY ALA PHE GLY THR VAL TYR LYS GLY LEU          
SEQRES   4 A  331  TRP ILE PRO GLU GLY GLU LYS VAL LYS ILE PRO VAL ALA          
SEQRES   5 A  331  ILE LYS GLU LEU ARG GLU ALA THR SER PRO LYS ALA ASN          
SEQRES   6 A  331  LYS GLU ILE LEU ASP GLU ALA TYR VAL MET ALA SER VAL          
SEQRES   7 A  331  ASP ASN PRO HIS VAL CYS ARG LEU LEU GLY ILE CYS LEU          
SEQRES   8 A  331  THR SER THR VAL GLN LEU ILE MET GLN LEU MET PRO PHE          
SEQRES   9 A  331  GLY CYS LEU LEU ASP TYR VAL ARG GLU HIS LYS ASP ASN          
SEQRES  10 A  331  ILE GLY SER GLN TYR LEU LEU ASN TRP CYS VAL GLN ILE          
SEQRES  11 A  331  ALA LYS GLY MET ASN TYR LEU GLU ASP ARG ARG LEU VAL          
SEQRES  12 A  331  HIS ARG ASP LEU ALA ALA ARG ASN VAL LEU VAL LYS THR          
SEQRES  13 A  331  PRO GLN HIS VAL LYS ILE THR ASP PHE GLY LEU ALA LYS          
SEQRES  14 A  331  LEU LEU GLY ALA GLU GLU LYS GLU TYR HIS ALA GLU GLY          
SEQRES  15 A  331  GLY LYS VAL PRO ILE LYS TRP MET ALA LEU GLU SER ILE          
SEQRES  16 A  331  LEU HIS ARG ILE TYR THR HIS GLN SER ASP VAL TRP SER          
SEQRES  17 A  331  TYR GLY VAL THR VAL TRP GLU LEU MET THR PHE GLY SER          
SEQRES  18 A  331  LYS PRO TYR ASP GLY ILE PRO ALA SER GLU ILE SER SER          
SEQRES  19 A  331  ILE LEU GLU LYS GLY GLU ARG LEU PRO GLN PRO PRO ILE          
SEQRES  20 A  331  CYS THR ILE ASP VAL TYR MET ILE MET VAL LYS CYS TRP          
SEQRES  21 A  331  MET ILE ASP ALA ASP SER ARG PRO LYS PHE ARG GLU LEU          
SEQRES  22 A  331  ILE ILE GLU PHE SER LYS MET ALA ARG ASP PRO GLN ARG          
SEQRES  23 A  331  TYR LEU VAL ILE GLN GLY ASP GLU ARG MET HIS LEU PRO          
SEQRES  24 A  331  SER PRO THR ASP SER ASN PHE TYR ARG ALA LEU MET ASP          
SEQRES  25 A  331  GLU GLU ASP MET ASP ASP VAL VAL ASP ALA ASP GLU TYR          
SEQRES  26 A  331  LEU ILE PRO GLN GLN GLY                                      
HET    8JC  A1101      40                                                       
HETNAM     8JC N-[3-[[2-[[4-(4-ETHANOYLPIPERAZIN-1-YL)-2-METHOXY-               
HETNAM   2 8JC  PHENYL]AMINO]-5-(TRIFLUOROMETHYL)PYRIMIDIN-4-                   
HETNAM   3 8JC  YL]AMINO]PHENYL]PROP-2-ENAMIDE                                  
FORMUL   2  8JC    C27 H28 F3 N7 O3                                             
FORMUL   3  HOH   *107(H2 O)                                                    
HELIX    1 AA1 LYS A  708  THR A  710  5                                   3    
HELIX    2 AA2 SER A  752  SER A  768  1                                  17    
HELIX    3 AA3 CYS A  797  LYS A  806  1                                  10    
HELIX    4 AA4 ASP A  807  ILE A  809  5                                   3    
HELIX    5 AA5 GLY A  810  ARG A  831  1                                  22    
HELIX    6 AA6 ALA A  839  ARG A  841  5                                   3    
HELIX    7 AA7 PRO A  877  MET A  881  5                                   5    
HELIX    8 AA8 ALA A  882  ARG A  889  1                                   8    
HELIX    9 AA9 THR A  892  THR A  909  1                                  18    
HELIX   10 AB1 PRO A  919  GLY A  930  1                                  12    
HELIX   11 AB2 THR A  940  TRP A  951  1                                  12    
HELIX   12 AB3 ASP A  954  ARG A  958  5                                   5    
HELIX   13 AB4 LYS A  960  ASP A  974  1                                  15    
HELIX   14 AB5 ASP A  974  LEU A  979  1                                   6    
HELIX   15 AB6 ASP A 1012  TYR A 1016  5                                   5    
SHEET    1 AA1 5 PHE A 712  SER A 720  0                                        
SHEET    2 AA1 5 GLY A 724  TRP A 731 -1  O  LYS A 728   N  LYS A 716           
SHEET    3 AA1 5 ILE A 740  LEU A 747 -1  O  ILE A 744   N  TYR A 727           
SHEET    4 AA1 5 VAL A 786  GLN A 791 -1  O  MET A 790   N  ALA A 743           
SHEET    5 AA1 5 LEU A 777  LEU A 782 -1  N  GLY A 779   O  ILE A 789           
SHEET    1 AA2 2 LEU A 833  VAL A 834  0                                        
SHEET    2 AA2 2 LYS A 860  LEU A 861 -1  O  LYS A 860   N  VAL A 834           
SHEET    1 AA3 2 VAL A 843  VAL A 845  0                                        
SHEET    2 AA3 2 VAL A 851  ILE A 853 -1  O  LYS A 852   N  LEU A 844           
SHEET    1 AA4 2 TYR A 869  HIS A 870  0                                        
SHEET    2 AA4 2 ILE A 890  TYR A 891 -1  O  TYR A 891   N  TYR A 869           
LINK         SG  CYS A 797                 CAS 8JC A1101     1555   1555  1.83  
SITE     1 AC1 13 LEU A 718  VAL A 726  ALA A 743  MET A 790                    
SITE     2 AC1 13 GLN A 791  LEU A 792  MET A 793  PRO A 794                    
SITE     3 AC1 13 GLY A 796  CYS A 797  ARG A 841  LEU A 844                    
SITE     4 AC1 13 HOH A1274                                                     
CRYST1  145.471  145.471  145.471  90.00  90.00  90.00 I 2 3        24          
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      0.006874  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.006874  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006874        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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