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Database: PDB
Entry: 4CMT
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HEADER    TRANSFERASE                             17-JAN-14   4CMT              
TITLE     STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH THE 
TITLE    2 INHIBITOR 3-((1R)-1-(5-FLUORO-2-(2H-1,2,3-TRIAZOL-2-YL)PHENYL)       
TITLE    3 ETHOXY)- 5-(3-(METHYLSULFONYL)PHENYL)PYRIDIN-2-AMINE                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ALK TYROSINE KINASE RECEPTOR;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: TYROSINE KINASE DOMAIN, RESIDUES 1093-1411;                
COMPND   5 SYNONYM: ANAPLASTIC LYMPHOMA KINASE, CD246;                          
COMPND   6 EC: 2.7.10.1;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 OTHER_DETAILS: NONPHOSPHORYLATED                                     
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: SF9;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PFASTBAC                                  
KEYWDS    TRANSFERASE, RECEPTOR TYROSINE KINASE, INHIBITOR                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.A.MCTIGUE,Y.L.DENG,W.LIU,A.BROOUN,A.E.STEWART                       
REVDAT   3   08-MAY-19 4CMT    1       REMARK                                   
REVDAT   2   25-JUN-14 4CMT    1       JRNL   REMARK                            
REVDAT   1   28-MAY-14 4CMT    0                                                
JRNL        AUTH   T.W.JOHNSON,P.F.RICHARDSON,S.BAILEY,A.BROOUN,B.J.BURKE,      
JRNL        AUTH 2 M.R.COLLINS,J.J.CUI,J.G.DEAL,Y.L.DENG,D.M.DINH,L.D.ENGSTROM, 
JRNL        AUTH 3 M.HE,J.E.HOFFMAN,R.L.HOFFMAN,Q.HUANG,J.KATH,R.S.KANIA,H.LAM, 
JRNL        AUTH 4 J.L.LAM,P.T.LE,L.LINGARDO,W.LIU,M.A.MCTIGUE,C.L.PALMER,      
JRNL        AUTH 5 N.W.SACH,T.SMEAL,G.L.SMITH,A.E.STEWART,S.L.TIMOFEEVSKI,      
JRNL        AUTH 6 H.ZHU,J.ZHU,H.Y.ZOU,M.P.EDWARDS                              
JRNL        TITL   DISCOVERY OF                                                 
JRNL        TITL 2 (10R)-7-AMINO-12-FLUORO-2,10,16-TRIMETHYL-15-OXO-10,15,16,   
JRNL        TITL 3 17-TETRAHYDRO-2H-8,4-(METHENO)PYRAZOLO[4,3-H][2,5,           
JRNL        TITL 4 11]BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE               
JRNL        TITL 5 (PF-06463922), A MACROCYCLIC INHIBITOR OF ALK/ROS1 WITH      
JRNL        TITL 6 PRE-CLINICAL BRAIN EXPOSURE AND BROAD SPECTRUM POTENCY       
JRNL        TITL 7 AGAINST ALK-RESISTANT MUTATIONS.                             
JRNL        REF    J.MED.CHEM.                   V.  57  4720 2014              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   24819116                                                     
JRNL        DOI    10.1021/JM500261Q                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.73 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2005                                             
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,ACCELRYS                   
REMARK   3               : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,            
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.73                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 52.56                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1162880.090                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 98.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 33113                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.214                           
REMARK   3   R VALUE            (WORKING SET) : 0.213                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 992                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.008                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.2140               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.2130               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.248                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 3.000                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 992                  
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0080               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 33113                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.73                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.84                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 95.50                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 5042                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2740                       
REMARK   3   BIN FREE R VALUE                    : 0.2850                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 3.50                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 184                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.021                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2256                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 32                                      
REMARK   3   SOLVENT ATOMS            : 243                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.90                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.58000                                             
REMARK   3    B22 (A**2) : -4.01000                                             
REMARK   3    B33 (A**2) : 6.59000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.21                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.16                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.25                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.13                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.004                           
REMARK   3   BOND ANGLES            (DEGREES) : 0.800                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 18.90                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.650                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.420 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.260 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.280 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.420 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.37                                                 
REMARK   3   BSOL        : 55.66                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARAM                              
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : UNL.PARAM                                      
REMARK   3  PARAMETER FILE  6  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : UNL.TOP                                        
REMARK   3  TOPOLOGY FILE  6   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4CMT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-JAN-14.                  
REMARK 100 THE DEPOSITION ID IS D_1290059493.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-MAR-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 87                                 
REMARK 200  PH                             : 6.1                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
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 : AUTOPROC                           
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 33280                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.730                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 105.120                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY                : 6.300                              
REMARK 200  R MERGE                    (I) : 0.04000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 24.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.73                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.82                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.44000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNX                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 2XP2                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: HANGING DROP VAPOR DIFFUSION AT 13       
REMARK 280  DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION               
REMARK 280  (APPROXIMATELY 13-15 MG/ML)CONTAINING 0.001M INHIBITOR COMPOUND     
REMARK 280  WERE COMBINED WITH A SOLUTION CONTAINING: 0.15M AMMONIUM SULFATE,   
REMARK 280  9-10.5% MONOMETHYLETHER PEG5K AND 0.1M MES IN THE PH RANGE 5.3-     
REMARK 280  6.5., PH 6.1, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 286K       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       25.89650            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       52.56000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.71550            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       52.56000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       25.89650            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       28.71550            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A  1085                                                      
REMARK 465     ALA A  1086                                                      
REMARK 465     HIS A  1087                                                      
REMARK 465     HIS A  1088                                                      
REMARK 465     HIS A  1089                                                      
REMARK 465     HIS A  1090                                                      
REMARK 465     HIS A  1091                                                      
REMARK 465     HIS A  1092                                                      
REMARK 465     GLY A  1125                                                      
REMARK 465     ALA A  1126                                                      
REMARK 465     PHE A  1127                                                      
REMARK 465     GLY A  1137                                                      
REMARK 465     MET A  1138                                                      
REMARK 465     PRO A  1139                                                      
REMARK 465     ASN A  1140                                                      
REMARK 465     ASP A  1141                                                      
REMARK 465     PRO A  1142                                                      
REMARK 465     SER A  1143                                                      
REMARK 465     PRO A  1218                                                      
REMARK 465     SER A  1219                                                      
REMARK 465     SER A  1281                                                      
REMARK 465     TYR A  1282                                                      
REMARK 465     TYR A  1283                                                      
REMARK 465     ARG A  1284                                                      
REMARK 465     LYS A  1285                                                      
REMARK 465     GLY A  1286                                                      
REMARK 465     GLY A  1287                                                      
REMARK 465     CYS A  1288                                                      
REMARK 465     ALA A  1289                                                      
REMARK 465     GLY A  1402                                                      
REMARK 465     PRO A  1403                                                      
REMARK 465     LEU A  1404                                                      
REMARK 465     VAL A  1405                                                      
REMARK 465     GLU A  1406                                                      
REMARK 465     GLU A  1407                                                      
REMARK 465     GLU A  1408                                                      
REMARK 465     GLU A  1409                                                      
REMARK 465     LYS A  1410                                                      
REMARK 465     VAL A  1411                                                      
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     SER A1136    CA   C    O    CB   OG                              
REMARK 470     GLN A1217    CA   C    O    CB   CG   CD   OE1                   
REMARK 470     GLN A1217    NE2                                                 
REMARK 470     ALA A1280    CA   C    O    CB                                   
REMARK 470     TYR A1401    CA   C    O    CB   CG   CD1  CD2                   
REMARK 470     TYR A1401    CE1  CE2  CZ   OH                                   
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 A1248       -7.26     78.17                                   
REMARK 500    ASP A1249       49.91   -151.58                                   
REMARK 500    ARG A1279       63.67     80.61                                   
REMARK 500    SER A1332       -4.41     79.88                                   
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 A2243        DISTANCE =  7.58 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GWH A 2401                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4CLI   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH    
REMARK 900 PF-06463922 ((10R)-7-AMINO-12-FLUORO-2 ,10,16-TRIMETHYL-15-OXO-10,   
REMARK 900 15,16,17-TETRAHYDRO-2H -8,4-(METHENO)PYRAZOLO(4,3-H)(2,5,11)         
REMARK 900 BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE).                        
REMARK 900 RELATED ID: 4CLJ   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF L1196M MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN       
REMARK 900 COMPLEX WITH PF-06463922 ((10R)-7-AMINO-12 -FLUORO-2,10,16-          
REMARK 900 TRIMETHYL-15-OXO-10,15,16,17- TETRAHYDRO-2H-8,4-(METHENO)PYRAZOLO(4, 
REMARK 900 3-H)(2,5, 11)BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE).           
REMARK 900 RELATED ID: 4CMO   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH    
REMARK 900 THE INHIBITOR 2-((1R)-1-((3-AMINO-6-( 2-METHOXYPYRIDIN-3-YL)PYRAZIN- 
REMARK 900 2-YL)OXY)ETHYL)-4- FLUORO-N-METHYLBENZAMIDE                          
REMARK 900 RELATED ID: 4CMU   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH    
REMARK 900 THE INHIBITOR (10R)-7-AMINO-12-FLUORO-1 ,3,10,16-TETRAMETHYL-16,17-  
REMARK 900 DIHYDRO-1H-8,4-( METHENO)PYRAZOLO(4,3-H)(2,5,11)                     
REMARK 900 BENZOXADIAZACYCLOTETRADECIN-15(10H)-ONE                              
DBREF  4CMT A 1093  1411  UNP    Q9UM73   ALK_HUMAN     1093   1411             
SEQADV 4CMT MET A 1085  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4CMT ALA A 1086  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4CMT HIS A 1087  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4CMT HIS A 1088  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4CMT HIS A 1089  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4CMT HIS A 1090  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4CMT HIS A 1091  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4CMT HIS A 1092  UNP  Q9UM73              EXPRESSION TAG                 
SEQRES   1 A  327  MET ALA HIS HIS HIS HIS HIS HIS ASN PRO ASN TYR CYS          
SEQRES   2 A  327  PHE ALA GLY LYS THR SER SER ILE SER ASP LEU LYS GLU          
SEQRES   3 A  327  VAL PRO ARG LYS ASN ILE THR LEU ILE ARG GLY LEU GLY          
SEQRES   4 A  327  HIS GLY ALA PHE GLY GLU VAL TYR GLU GLY GLN VAL SER          
SEQRES   5 A  327  GLY MET PRO ASN ASP PRO SER PRO LEU GLN VAL ALA VAL          
SEQRES   6 A  327  LYS THR LEU PRO GLU VAL CYS SER GLU GLN ASP GLU LEU          
SEQRES   7 A  327  ASP PHE LEU MET GLU ALA LEU ILE ILE SER LYS PHE ASN          
SEQRES   8 A  327  HIS GLN ASN ILE VAL ARG CYS ILE GLY VAL SER LEU GLN          
SEQRES   9 A  327  SER LEU PRO ARG PHE ILE LEU LEU GLU LEU MET ALA GLY          
SEQRES  10 A  327  GLY ASP LEU LYS SER PHE LEU ARG GLU THR ARG PRO ARG          
SEQRES  11 A  327  PRO SER GLN PRO SER SER LEU ALA MET LEU ASP LEU LEU          
SEQRES  12 A  327  HIS VAL ALA ARG ASP ILE ALA CYS GLY CYS GLN TYR LEU          
SEQRES  13 A  327  GLU GLU ASN HIS PHE ILE HIS ARG ASP ILE ALA ALA ARG          
SEQRES  14 A  327  ASN CYS LEU LEU THR CYS PRO GLY PRO GLY ARG VAL ALA          
SEQRES  15 A  327  LYS ILE GLY ASP PHE GLY MET ALA ARG ASP ILE TYR ARG          
SEQRES  16 A  327  ALA SER TYR TYR ARG LYS GLY GLY CYS ALA MET LEU PRO          
SEQRES  17 A  327  VAL LYS TRP MET PRO PRO GLU ALA PHE MET GLU GLY ILE          
SEQRES  18 A  327  PHE THR SER LYS THR ASP THR TRP SER PHE GLY VAL LEU          
SEQRES  19 A  327  LEU TRP GLU ILE PHE SER LEU GLY TYR MET PRO TYR PRO          
SEQRES  20 A  327  SER LYS SER ASN GLN GLU VAL LEU GLU PHE VAL THR SER          
SEQRES  21 A  327  GLY GLY ARG MET ASP PRO PRO LYS ASN CYS PRO GLY PRO          
SEQRES  22 A  327  VAL TYR ARG ILE MET THR GLN CYS TRP GLN HIS GLN PRO          
SEQRES  23 A  327  GLU ASP ARG PRO ASN PHE ALA ILE ILE LEU GLU ARG ILE          
SEQRES  24 A  327  GLU TYR CYS THR GLN ASP PRO ASP VAL ILE ASN THR ALA          
SEQRES  25 A  327  LEU PRO ILE GLU TYR GLY PRO LEU VAL GLU GLU GLU GLU          
SEQRES  26 A  327  LYS VAL                                                      
HET    GWH  A2401      32                                                       
HETNAM     GWH 3-{(1R)-1-[2-(1,3-DIHYDRO-2H-1,2,3-TRIAZOL-2-YL)-5-              
HETNAM   2 GWH  FLUOROPHENYL]ETHOXY}-5-[3-(METHYLSULFONYL)                      
HETNAM   3 GWH  PHENYL]PYRIDIN-2-AMINE                                          
FORMUL   2  GWH    C22 H22 F N5 O3 S                                            
FORMUL   3  HOH   *243(H2 O)                                                    
HELIX    1   1 SER A 1104  LEU A 1108  5                                   5    
HELIX    2   2 PRO A 1112  ILE A 1116  5                                   5    
HELIX    3   3 SER A 1157  PHE A 1174  1                                  18    
HELIX    4   4 LEU A 1204  ARG A 1212  1                                   9    
HELIX    5   5 ALA A 1222  ASN A 1243  1                                  22    
HELIX    6   6 ALA A 1251  ARG A 1253  5                                   3    
HELIX    7   7 PHE A 1271  ARG A 1279  1                                   9    
HELIX    8   8 PRO A 1292  MET A 1296  5                                   5    
HELIX    9   9 PRO A 1297  GLY A 1304  1                                   8    
HELIX   10  10 THR A 1307  SER A 1324  1                                  18    
HELIX   11  11 SER A 1334  SER A 1344  1                                  11    
HELIX   12  12 PRO A 1355  TRP A 1366  1                                  12    
HELIX   13  13 GLN A 1369  ARG A 1373  5                                   5    
HELIX   14  14 ASN A 1375  ASP A 1389  1                                  15    
HELIX   15  15 ASP A 1389  ASN A 1394  1                                   6    
SHEET    1  AA 2 TYR A1096  PHE A1098  0                                        
SHEET    2  AA 2 LYS A1101  SER A1103 -1  O  LYS A1101   N  PHE A1098           
SHEET    1  AB 5 THR A1117  GLY A1123  0                                        
SHEET    2  AB 5 VAL A1130  GLN A1134 -1  O  VAL A1130   N  LEU A1122           
SHEET    3  AB 5 GLN A1146  THR A1151 -1  O  VAL A1147   N  GLY A1133           
SHEET    4  AB 5 PHE A1193  GLU A1197 -1  O  ILE A1194   N  LYS A1150           
SHEET    5  AB 5 CYS A1182  SER A1186 -1  N  ILE A1183   O  LEU A1195           
SHEET    1  AC 3 GLY A1202  ASP A1203  0                                        
SHEET    2  AC 3 CYS A1255  LEU A1257 -1  N  LEU A1257   O  GLY A1202           
SHEET    3  AC 3 ALA A1266  ILE A1268 -1  O  LYS A1267   N  LEU A1256           
CISPEP   1 LEU A 1190    PRO A 1191          0        -4.38                     
SITE     1 AC1 15 ARG A1120  LEU A1122  GLY A1123  VAL A1130                    
SITE     2 AC1 15 ALA A1148  LEU A1196  GLU A1197  MET A1199                    
SITE     3 AC1 15 ALA A1200  ARG A1253  ASN A1254  LEU A1256                    
SITE     4 AC1 15 GLY A1269  ASP A1270  HOH A2242                               
CRYST1   51.793   57.431  105.120  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.019308  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017412  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009513        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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