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Database: PDB
Entry: 4MXO
LinkDB: 4MXO
Original site: 4MXO 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       26-SEP-13   4MXO              
TITLE     HUMAN SRC KINASE BOUND TO KINASE INHIBITOR BOSUTINIB                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC;                
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: KINASE DOMAIN, UNP RESIDUES 254-536;                       
COMPND   5 SYNONYM: PROTO-ONCOGENE C-SRC, PP60C-SRC, P60-SRC;                   
COMPND   6 EC: 2.7.10.2;                                                        
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: SRC, SRC1;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    KINASE, PHOSPHORYLATION, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    N.M.LEVINSON,S.G.BOXER                                                
REVDAT   2   05-FEB-14 4MXO    1       JRNL                                     
REVDAT   1   04-DEC-13 4MXO    0                                                
JRNL        AUTH   N.M.LEVINSON,S.G.BOXER                                       
JRNL        TITL   A CONSERVED WATER-MEDIATED HYDROGEN BOND NETWORK DEFINES     
JRNL        TITL 2 BOSUTINIB'S KINASE SELECTIVITY.                              
JRNL        REF    NAT.CHEM.BIOL.                V.  10   127 2014              
JRNL        REFN                   ISSN 1552-4450                               
JRNL        PMID   24292070                                                     
JRNL        DOI    10.1038/NCHEMBIO.1404                                        
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7_650)                      
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) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 24.91                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.970                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 41303                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.212                           
REMARK   3   R VALUE            (WORKING SET) : 0.210                           
REMARK   3   FREE R VALUE                     : 0.254                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.940                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2039                            
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 24.9120 -  5.1759    0.95     2590   141  0.2391 0.2464        
REMARK   3     2  5.1759 -  4.1142    0.99     2728   128  0.1838 0.2309        
REMARK   3     3  4.1142 -  3.5959    0.94     2556   134  0.1830 0.2372        
REMARK   3     4  3.5959 -  3.2679    0.97     2655   139  0.1969 0.2417        
REMARK   3     5  3.2679 -  3.0341    0.98     2654   131  0.2066 0.2544        
REMARK   3     6  3.0341 -  2.8555    0.94     2601   130  0.2067 0.2527        
REMARK   3     7  2.8555 -  2.7127    0.96     2593   135  0.2201 0.2569        
REMARK   3     8  2.7127 -  2.5947    0.97     2637   152  0.2223 0.3015        
REMARK   3     9  2.5947 -  2.4949    0.99     2697   141  0.2169 0.2577        
REMARK   3    10  2.4949 -  2.4089    0.97     2657   140  0.2110 0.2378        
REMARK   3    11  2.4089 -  2.3337    0.92     2473   105  0.2174 0.2495        
REMARK   3    12  2.3337 -  2.2670    0.96     2646   148  0.2355 0.2701        
REMARK   3    13  2.2670 -  2.2074    0.97     2612   144  0.2397 0.3056        
REMARK   3    14  2.2074 -  2.1535    0.97     2665   157  0.2406 0.2897        
REMARK   3    15  2.1535 -  2.1050    0.94     2500   114  0.2454 0.2900        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 0.90                                          
REMARK   3   SHRINKAGE RADIUS   : 0.61                                          
REMARK   3   K_SOL              : 0.41                                          
REMARK   3   B_SOL              : 48.00                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.290            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.040           
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) : -1.52270                                             
REMARK   3    B22 (A**2) : -2.76200                                             
REMARK   3    B33 (A**2) : 4.28480                                              
REMARK   3    B12 (A**2) : -0.96320                                             
REMARK   3    B13 (A**2) : -0.23620                                             
REMARK   3    B23 (A**2) : 3.79730                                              
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           4452                                  
REMARK   3   ANGLE     :  1.080           6035                                  
REMARK   3   CHIRALITY :  0.070            640                                  
REMARK   3   PLANARITY :  0.005            767                                  
REMARK   3   DIHEDRAL  : 18.715           1693                                  
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 4MXO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-OCT-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB082495.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-APR-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 77                                 
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 2                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL11-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9198                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 41368                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 72.500                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.9                               
REMARK 200  DATA REDUNDANCY                : 3.200                              
REMARK 200  R MERGE                    (I) : 0.14500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.21                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.53900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.100                              
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   (%): 58.01                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.93                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0-4% PEG 3350, 0.2M AMMONIUM ACETATE,    
REMARK 280  0.1M HEPES PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
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: B                                     
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   248                                                      
REMARK 465     HIS A   249                                                      
REMARK 465     MET A   250                                                      
REMARK 465     GLN A   251                                                      
REMARK 465     THR A   252                                                      
REMARK 465     GLN A   253                                                      
REMARK 465     GLY A   254                                                      
REMARK 465     LEU A   255                                                      
REMARK 465     ALA A   256                                                      
REMARK 465     ASP A   413                                                      
REMARK 465     ASN A   414                                                      
REMARK 465     GLU A   415                                                      
REMARK 465     TYR A   416                                                      
REMARK 465     THR A   417                                                      
REMARK 465     ALA A   418                                                      
REMARK 465     ARG A   419                                                      
REMARK 465     GLN A   420                                                      
REMARK 465     GLY A   421                                                      
REMARK 465     ALA A   422                                                      
REMARK 465     LYS A   423                                                      
REMARK 465     GLY B   248                                                      
REMARK 465     HIS B   249                                                      
REMARK 465     MET B   250                                                      
REMARK 465     GLN B   251                                                      
REMARK 465     THR B   252                                                      
REMARK 465     GLN B   253                                                      
REMARK 465     GLY B   254                                                      
REMARK 465     LEU B   255                                                      
REMARK 465     ALA B   256                                                      
REMARK 465     LYS B   257                                                      
REMARK 465     GLU B   412                                                      
REMARK 465     ASP B   413                                                      
REMARK 465     ASN B   414                                                      
REMARK 465     GLU B   415                                                      
REMARK 465     TYR B   416                                                      
REMARK 465     THR B   417                                                      
REMARK 465     ALA B   418                                                      
REMARK 465     ARG B   419                                                      
REMARK 465     GLN B   420                                                      
REMARK 465     GLY B   421                                                      
REMARK 465     ALA B   422                                                      
REMARK 465     LYS B   423                                                      
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    ARG A 460   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.0 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    ALA A 259        4.50    -68.96                                   
REMARK 500    GLU A 270      -59.96   -120.92                                   
REMARK 500    PHE A 278      -14.86   -167.65                                   
REMARK 500    SER A 330       31.20    -93.14                                   
REMARK 500    ARG A 385       -0.79     78.24                                   
REMARK 500    ASP A 386       37.93   -144.19                                   
REMARK 500    ARG A 388      166.19    178.06                                   
REMARK 500    ASP A 404       67.22     60.13                                   
REMARK 500    GLU A 486       -0.56     69.20                                   
REMARK 500    HIS B 319      145.02   -170.60                                   
REMARK 500    ARG B 385       -7.90     82.99                                   
REMARK 500    ASP B 386       42.20   -144.32                                   
REMARK 500    ARG B 388      164.23    173.38                                   
REMARK 500    ASP B 404       74.85     53.51                                   
REMARK 500    PRO B 425      109.34    -48.60                                   
REMARK 500    GLU B 486       -6.87     66.17                                   
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 DB8 A 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DB8 B 601                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4MXX   RELATED DB: PDB                                   
REMARK 900 HUMAN SRC A403T MUTANT BOUND TO KINASE INHIBITOR BOSUTINIB           
REMARK 900 RELATED ID: 4MXY   RELATED DB: PDB                                   
REMARK 900 SRC M314L T338M DOUBLE MUTANT BOUND TO KINASE INHIBITOR              
REMARK 900 BOSUTINIB                                                            
REMARK 900 RELATED ID: 4MXZ   RELATED DB: PDB                                   
REMARK 900 SRC M314L T338M DOUBLE MUTANT BOUND TO KINASE INHIBITOR              
REMARK 900 BOSUTINIB                                                            
DBREF  4MXO A  251   533  UNP    P12931   SRC_HUMAN      254    536             
DBREF  4MXO B  251   533  UNP    P12931   SRC_HUMAN      254    536             
SEQADV 4MXO GLY A  248  UNP  P12931              EXPRESSION TAG                 
SEQADV 4MXO HIS A  249  UNP  P12931              EXPRESSION TAG                 
SEQADV 4MXO MET A  250  UNP  P12931              EXPRESSION TAG                 
SEQADV 4MXO GLY B  248  UNP  P12931              EXPRESSION TAG                 
SEQADV 4MXO HIS B  249  UNP  P12931              EXPRESSION TAG                 
SEQADV 4MXO MET B  250  UNP  P12931              EXPRESSION TAG                 
SEQRES   1 A  286  GLY HIS MET GLN THR GLN GLY LEU ALA LYS ASP ALA TRP          
SEQRES   2 A  286  GLU ILE PRO ARG GLU SER LEU ARG LEU GLU VAL LYS LEU          
SEQRES   3 A  286  GLY GLN GLY CYS PHE GLY GLU VAL TRP MET GLY THR TRP          
SEQRES   4 A  286  ASN GLY THR THR ARG VAL ALA ILE LYS THR LEU LYS PRO          
SEQRES   5 A  286  GLY THR MET SER PRO GLU ALA PHE LEU GLN GLU ALA GLN          
SEQRES   6 A  286  VAL MET LYS LYS LEU ARG HIS GLU LYS LEU VAL GLN LEU          
SEQRES   7 A  286  TYR ALA VAL VAL SER GLU GLU PRO ILE TYR ILE VAL THR          
SEQRES   8 A  286  GLU TYR MET SER LYS GLY SER LEU LEU ASP PHE LEU LYS          
SEQRES   9 A  286  GLY GLU THR GLY LYS TYR LEU ARG LEU PRO GLN LEU VAL          
SEQRES  10 A  286  ASP MET ALA ALA GLN ILE ALA SER GLY MET ALA TYR VAL          
SEQRES  11 A  286  GLU ARG MET ASN TYR VAL HIS ARG ASP LEU ARG ALA ALA          
SEQRES  12 A  286  ASN ILE LEU VAL GLY GLU ASN LEU VAL CYS LYS VAL ALA          
SEQRES  13 A  286  ASP PHE GLY LEU ALA ARG LEU ILE GLU ASP ASN GLU TYR          
SEQRES  14 A  286  THR ALA ARG GLN GLY ALA LYS PHE PRO ILE LYS TRP THR          
SEQRES  15 A  286  ALA PRO GLU ALA ALA LEU TYR GLY ARG PHE THR ILE LYS          
SEQRES  16 A  286  SER ASP VAL TRP SER PHE GLY ILE LEU LEU THR GLU LEU          
SEQRES  17 A  286  THR THR LYS GLY ARG VAL PRO TYR PRO GLY MET VAL ASN          
SEQRES  18 A  286  ARG GLU VAL LEU ASP GLN VAL GLU ARG GLY TYR ARG MET          
SEQRES  19 A  286  PRO CYS PRO PRO GLU CYS PRO GLU SER LEU HIS ASP LEU          
SEQRES  20 A  286  MET CYS GLN CYS TRP ARG LYS GLU PRO GLU GLU ARG PRO          
SEQRES  21 A  286  THR PHE GLU TYR LEU GLN ALA PHE LEU GLU ASP TYR PHE          
SEQRES  22 A  286  THR SER THR GLU PRO GLN TYR GLN PRO GLY GLU ASN LEU          
SEQRES   1 B  286  GLY HIS MET GLN THR GLN GLY LEU ALA LYS ASP ALA TRP          
SEQRES   2 B  286  GLU ILE PRO ARG GLU SER LEU ARG LEU GLU VAL LYS LEU          
SEQRES   3 B  286  GLY GLN GLY CYS PHE GLY GLU VAL TRP MET GLY THR TRP          
SEQRES   4 B  286  ASN GLY THR THR ARG VAL ALA ILE LYS THR LEU LYS PRO          
SEQRES   5 B  286  GLY THR MET SER PRO GLU ALA PHE LEU GLN GLU ALA GLN          
SEQRES   6 B  286  VAL MET LYS LYS LEU ARG HIS GLU LYS LEU VAL GLN LEU          
SEQRES   7 B  286  TYR ALA VAL VAL SER GLU GLU PRO ILE TYR ILE VAL THR          
SEQRES   8 B  286  GLU TYR MET SER LYS GLY SER LEU LEU ASP PHE LEU LYS          
SEQRES   9 B  286  GLY GLU THR GLY LYS TYR LEU ARG LEU PRO GLN LEU VAL          
SEQRES  10 B  286  ASP MET ALA ALA GLN ILE ALA SER GLY MET ALA TYR VAL          
SEQRES  11 B  286  GLU ARG MET ASN TYR VAL HIS ARG ASP LEU ARG ALA ALA          
SEQRES  12 B  286  ASN ILE LEU VAL GLY GLU ASN LEU VAL CYS LYS VAL ALA          
SEQRES  13 B  286  ASP PHE GLY LEU ALA ARG LEU ILE GLU ASP ASN GLU TYR          
SEQRES  14 B  286  THR ALA ARG GLN GLY ALA LYS PHE PRO ILE LYS TRP THR          
SEQRES  15 B  286  ALA PRO GLU ALA ALA LEU TYR GLY ARG PHE THR ILE LYS          
SEQRES  16 B  286  SER ASP VAL TRP SER PHE GLY ILE LEU LEU THR GLU LEU          
SEQRES  17 B  286  THR THR LYS GLY ARG VAL PRO TYR PRO GLY MET VAL ASN          
SEQRES  18 B  286  ARG GLU VAL LEU ASP GLN VAL GLU ARG GLY TYR ARG MET          
SEQRES  19 B  286  PRO CYS PRO PRO GLU CYS PRO GLU SER LEU HIS ASP LEU          
SEQRES  20 B  286  MET CYS GLN CYS TRP ARG LYS GLU PRO GLU GLU ARG PRO          
SEQRES  21 B  286  THR PHE GLU TYR LEU GLN ALA PHE LEU GLU ASP TYR PHE          
SEQRES  22 B  286  THR SER THR GLU PRO GLN TYR GLN PRO GLY GLU ASN LEU          
HET    DB8  A 601      36                                                       
HET    DB8  B 601      36                                                       
HETNAM     DB8 4-[(2,4-DICHLORO-5-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-          
HETNAM   2 DB8  (4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-                    
HETNAM   3 DB8  CARBONITRILE                                                    
HETSYN     DB8 BOSUTINIB                                                        
FORMUL   3  DB8    2(C26 H29 CL2 N5 O3)                                         
FORMUL   5  HOH   *284(H2 O)                                                    
HELIX    1   1 PRO A  263  GLU A  265  5                                   3    
HELIX    2   2 SER A  303  LEU A  308  1                                   6    
HELIX    3   3 LEU A  308  LEU A  317  1                                  10    
HELIX    4   4 LEU A  346  GLY A  352  1                                   7    
HELIX    5   5 ARG A  359  MET A  380  1                                  22    
HELIX    6   6 ARG A  388  ALA A  390  5                                   3    
HELIX    7   7 GLU A  396  LEU A  398  5                                   3    
HELIX    8   8 ALA A  430  GLY A  437  1                                   8    
HELIX    9   9 THR A  440  THR A  457  1                                  18    
HELIX   10  10 VAL A  467  ARG A  477  1                                  11    
HELIX   11  11 PRO A  488  TRP A  499  1                                  12    
HELIX   12  12 GLU A  502  ARG A  506  5                                   5    
HELIX   13  13 THR A  508  ASP A  518  1                                  11    
HELIX   14  14 ASP A  518  THR A  523  1                                   6    
HELIX   15  15 PRO B  263  GLU B  265  5                                   3    
HELIX   16  16 SER B  303  LEU B  317  1                                  15    
HELIX   17  17 LEU B  346  GLY B  352  1                                   7    
HELIX   18  18 THR B  354  LEU B  358  5                                   5    
HELIX   19  19 ARG B  359  MET B  380  1                                  22    
HELIX   20  20 ARG B  388  ALA B  390  5                                   3    
HELIX   21  21 GLU B  396  LEU B  398  5                                   3    
HELIX   22  22 ALA B  430  GLY B  437  1                                   8    
HELIX   23  23 THR B  440  THR B  457  1                                  18    
HELIX   24  24 VAL B  467  ARG B  477  1                                  11    
HELIX   25  25 PRO B  488  TRP B  499  1                                  12    
HELIX   26  26 GLU B  502  ARG B  506  5                                   5    
HELIX   27  27 THR B  508  ASP B  518  1                                  11    
HELIX   28  28 ASP B  518  THR B  523  1                                   6    
SHEET    1   A 5 LEU A 267  GLN A 275  0                                        
SHEET    2   A 5 GLU A 280  TRP A 286 -1  O  MET A 283   N  VAL A 271           
SHEET    3   A 5 THR A 290  THR A 296 -1  O  ILE A 294   N  TRP A 282           
SHEET    4   A 5 TYR A 335  THR A 338 -1  O  ILE A 336   N  LYS A 295           
SHEET    5   A 5 LEU A 325  VAL A 329 -1  N  TYR A 326   O  VAL A 337           
SHEET    1   B 3 GLY A 344  SER A 345  0                                        
SHEET    2   B 3 ILE A 392  VAL A 394 -1  O  VAL A 394   N  GLY A 344           
SHEET    3   B 3 CYS A 400  VAL A 402 -1  O  LYS A 401   N  LEU A 393           
SHEET    1   C 2 TYR A 382  VAL A 383  0                                        
SHEET    2   C 2 ARG A 409  LEU A 410 -1  O  ARG A 409   N  VAL A 383           
SHEET    1   D 5 LEU B 267  GLY B 276  0                                        
SHEET    2   D 5 GLY B 279  TRP B 286 -1  O  GLY B 279   N  GLY B 276           
SHEET    3   D 5 THR B 290  THR B 296 -1  O  THR B 296   N  GLU B 280           
SHEET    4   D 5 TYR B 335  THR B 338 -1  O  ILE B 336   N  LYS B 295           
SHEET    5   D 5 LEU B 325  VAL B 329 -1  N  TYR B 326   O  VAL B 337           
SHEET    1   E 3 GLY B 344  SER B 345  0                                        
SHEET    2   E 3 ILE B 392  VAL B 394 -1  O  VAL B 394   N  GLY B 344           
SHEET    3   E 3 CYS B 400  VAL B 402 -1  O  LYS B 401   N  LEU B 393           
SHEET    1   F 2 TYR B 382  VAL B 383  0                                        
SHEET    2   F 2 ARG B 409  LEU B 410 -1  O  ARG B 409   N  VAL B 383           
CISPEP   1 GLU A  332    PRO A  333          0        -7.06                     
CISPEP   2 GLU B  332    PRO B  333          0        -1.45                     
SITE     1 AC1 17 LEU A 273  ALA A 293  ILE A 294  LYS A 295                    
SITE     2 AC1 17 GLU A 310  MET A 314  VAL A 323  ILE A 336                    
SITE     3 AC1 17 THR A 338  GLU A 339  TYR A 340  MET A 341                    
SITE     4 AC1 17 SER A 342  LEU A 393  ASP A 404  HOH A 742                    
SITE     5 AC1 17 HOH A 754                                                     
SITE     1 AC2 17 LEU B 273  ALA B 293  ILE B 294  LYS B 295                    
SITE     2 AC2 17 GLU B 310  VAL B 323  ILE B 336  THR B 338                    
SITE     3 AC2 17 GLU B 339  TYR B 340  MET B 341  SER B 342                    
SITE     4 AC2 17 GLY B 344  LEU B 393  ASP B 404  HOH B 745                    
SITE     5 AC2 17 HOH B 825                                                     
CRYST1   41.870   63.185   73.665  79.53  89.31  90.05 P 1           2          
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      0.023883  0.000019 -0.000298        0.00000                         
SCALE2      0.000000  0.015827 -0.002925        0.00000                         
SCALE3      0.000000  0.000000  0.013806        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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