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Database: PDB
Entry: 4ANS
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Original site: 4ANS 
HEADER    TRANSFERASE                             22-MAR-12   4ANS              
TITLE     STRUCTURE OF L1196M,G1269A DOUBLE MUTANT ANAPLASTIC LYMPHOMA KINASE IN
TITLE    2 COMPLEX WITH CRIZOTINIB                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ALK TYROSINE KINASE RECEPTOR;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE, RESIDUES 1093-1411;                                
COMPND   5 SYNONYM: ANAPLASTIC LYMPHOMA KINASE, CD246;                          
COMPND   6 EC: 2.7.10.1;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
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: PFASTBAC1                                 
KEYWDS    TRANSFERASE                                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.MCTIGUE,Y.DENG,W.LIU,A.BROOUN                                       
REVDAT   2   08-MAY-19 4ANS    1       REMARK                                   
REVDAT   1   27-MAR-13 4ANS    0                                                
JRNL        AUTH   M.MCTIGUE,Y.DENG,W.LIU,A.BROOUN                              
JRNL        TITL   STRUCTURE OF L1196M,G1269A DOUBLE MUTANT ANAPLASTIC LYMPHOMA 
JRNL        TITL 2 KINASE IN COMPLEX WITH CRIZOTINIB                            
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.85 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) : 1.85                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 52.53                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1215820.250                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 95.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 26412                          
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) : 0.201                           
REMARK   3   R VALUE            (WORKING SET) : 0.200                           
REMARK   3   FREE R VALUE                     : 0.231                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 2.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 762                             
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) : 0.2010               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.2000               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.231                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 2.900                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 762                  
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0080               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 26412                
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) : 1.84                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.96                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 73.90                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3240                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2450                       
REMARK   3   BIN FREE R VALUE                    : 0.2640                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 2.80                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 95                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.027                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2313                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 30                                      
REMARK   3   SOLVENT ATOMS            : 210                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.10                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.60                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.87000                                             
REMARK   3    B22 (A**2) : -4.20000                                             
REMARK   3    B33 (A**2) : 5.06000                                              
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) : 0.20                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.13                            
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) : 0.24                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.14                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 0.800                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 18.50                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.660                           
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) : 1.490 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.240 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.370 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.600 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.37                                                 
REMARK   3   BSOL        : 49.32                                                
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.PAR                                
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PAR                                
REMARK   3  PARAMETER FILE  3  : WATER_REP.PAR                                  
REMARK   3  PARAMETER FILE  4  : ION.PAR                                        
REMARK   3  PARAMETER FILE  5  : UNL.PAR                                        
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 4ANS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 22-MAR-12.                  
REMARK 100 THE DEPOSITION ID IS D_1290051806.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-OCT-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 87                                 
REMARK 200  PH                             : 8.5                                
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          : SCALAVIS                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26466                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 105.070                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.9                               
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : 0.04000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 23.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.95                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 82.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.43000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.700                              
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   (%): 42.90                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: CRYSTALS WERE GROWN BY THE HANGING       
REMARK 280  DROP VAPOR DIFFUSION METHOD AT 13 DEGRESS CELSIUS BY MIXING 2       
REMARK 280  MICROLITERS OF PROTEIN SOLUTION WITH A RESERVOIR SOLUTION           
REMARK 280  CONTAINING: 18% (W/V) PEG 3350, 0.1 M TRIS PH 8.5, 0.2M LITHIUM     
REMARK 280  SULFATE, 0.1(W/V) BETA-OCTYLGLCOSIDE., VAPOR DIFFUSION, HANGING     
REMARK 280  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       25.75800            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       52.53350            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.69950            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       52.53350            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       25.75800            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       28.69950            
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 ENGINEERED RESIDUE IN CHAIN A, LEU1196 TO MET                        
REMARK 400 ENGINEERED RESIDUE IN CHAIN A, GLY1269 TO ALA                        
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  1070                                                      
REMARK 465     ALA A  1071                                                      
REMARK 465     HIS A  1072                                                      
REMARK 465     HIS A  1073                                                      
REMARK 465     HIS A  1074                                                      
REMARK 465     HIS A  1075                                                      
REMARK 465     HIS A  1076                                                      
REMARK 465     HIS A  1077                                                      
REMARK 465     ASP A  1078                                                      
REMARK 465     TYR A  1079                                                      
REMARK 465     GLY A  1080                                                      
REMARK 465     ILE A  1081                                                      
REMARK 465     PRO A  1082                                                      
REMARK 465     THR A  1083                                                      
REMARK 465     THR A  1084                                                      
REMARK 465     GLU A  1085                                                      
REMARK 465     ASN A  1086                                                      
REMARK 465     LEU A  1087                                                      
REMARK 465     TYR A  1088                                                      
REMARK 465     PHE A  1089                                                      
REMARK 465     GLN A  1090                                                      
REMARK 465     GLY A  1091                                                      
REMARK 465     SER A  1092                                                      
REMARK 465     HIS A  1124                                                      
REMARK 465     GLY A  1125                                                      
REMARK 465     SER A  1136                                                      
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     ALA A  1280                                                      
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     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     GLY A1402    CA   C    O                                         
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       -9.03     78.64                                   
REMARK 500    ASP A1249       49.96   -149.40                                   
REMARK 500    SER A1332       -5.52     77.60                                   
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 A2209        DISTANCE =  6.69 ANGSTROMS                       
REMARK 525    HOH A2210        DISTANCE =  9.54 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE VGH A 9000                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4ANL   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF G1269A MUTANT ANAPLASTIC LYMPHOMA KINASE                
REMARK 900 RELATED ID: 4ANQ   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF G1269A MUTANT ANAPLASTIC LYMPHOMA KINASE IN COMPLEX     
REMARK 900 WITH CRIZOTINIB                                                      
REMARK 900 RELATED ID: 4AOI   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF C-MET KINASE DOMAIN IN COMPLEX WITH 4-(3-((1H-  
REMARK 900 PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL )-(1,2,4)TRIAZOLO(4,3-B)(1,2,4)    
REMARK 900 TRIAZIN-6-YL) BENZONITRILE                                           
DBREF  4ANS A 1093  1411  UNP    Q9UM73   ALK_HUMAN     1093   1411             
SEQADV 4ANS MET A 1070  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS ALA A 1071  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS HIS A 1072  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS HIS A 1073  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS HIS A 1074  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS HIS A 1075  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS HIS A 1076  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS HIS A 1077  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS ASP A 1078  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS TYR A 1079  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS GLY A 1080  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS ILE A 1081  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS PRO A 1082  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS THR A 1083  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS THR A 1084  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS GLU A 1085  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS ASN A 1086  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS LEU A 1087  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS TYR A 1088  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS PHE A 1089  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS GLN A 1090  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS GLY A 1091  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS SER A 1092  UNP  Q9UM73              EXPRESSION TAG                 
SEQADV 4ANS MET A 1196  UNP  Q9UM73    LEU  1196 ENGINEERED MUTATION            
SEQADV 4ANS ALA A 1269  UNP  Q9UM73    GLY  1269 ENGINEERED MUTATION            
SEQRES   1 A  342  MET ALA HIS HIS HIS HIS HIS HIS ASP TYR GLY ILE PRO          
SEQRES   2 A  342  THR THR GLU ASN LEU TYR PHE GLN GLY SER ASN PRO ASN          
SEQRES   3 A  342  TYR CYS PHE ALA GLY LYS THR SER SER ILE SER ASP LEU          
SEQRES   4 A  342  LYS GLU VAL PRO ARG LYS ASN ILE THR LEU ILE ARG GLY          
SEQRES   5 A  342  LEU GLY HIS GLY ALA PHE GLY GLU VAL TYR GLU GLY GLN          
SEQRES   6 A  342  VAL SER GLY MET PRO ASN ASP PRO SER PRO LEU GLN VAL          
SEQRES   7 A  342  ALA VAL LYS THR LEU PRO GLU VAL CYS SER GLU GLN ASP          
SEQRES   8 A  342  GLU LEU ASP PHE LEU MET GLU ALA LEU ILE ILE SER LYS          
SEQRES   9 A  342  PHE ASN HIS GLN ASN ILE VAL ARG CYS ILE GLY VAL SER          
SEQRES  10 A  342  LEU GLN SER LEU PRO ARG PHE ILE LEU MET GLU LEU MET          
SEQRES  11 A  342  ALA GLY GLY ASP LEU LYS SER PHE LEU ARG GLU THR ARG          
SEQRES  12 A  342  PRO ARG PRO SER GLN PRO SER SER LEU ALA MET LEU ASP          
SEQRES  13 A  342  LEU LEU HIS VAL ALA ARG ASP ILE ALA CYS GLY CYS GLN          
SEQRES  14 A  342  TYR LEU GLU GLU ASN HIS PHE ILE HIS ARG ASP ILE ALA          
SEQRES  15 A  342  ALA ARG ASN CYS LEU LEU THR CYS PRO GLY PRO GLY ARG          
SEQRES  16 A  342  VAL ALA LYS ILE ALA ASP PHE GLY MET ALA ARG ASP ILE          
SEQRES  17 A  342  TYR ARG ALA SER TYR TYR ARG LYS GLY GLY CYS ALA MET          
SEQRES  18 A  342  LEU PRO VAL LYS TRP MET PRO PRO GLU ALA PHE MET GLU          
SEQRES  19 A  342  GLY ILE PHE THR SER LYS THR ASP THR TRP SER PHE GLY          
SEQRES  20 A  342  VAL LEU LEU TRP GLU ILE PHE SER LEU GLY TYR MET PRO          
SEQRES  21 A  342  TYR PRO SER LYS SER ASN GLN GLU VAL LEU GLU PHE VAL          
SEQRES  22 A  342  THR SER GLY GLY ARG MET ASP PRO PRO LYS ASN CYS PRO          
SEQRES  23 A  342  GLY PRO VAL TYR ARG ILE MET THR GLN CYS TRP GLN HIS          
SEQRES  24 A  342  GLN PRO GLU ASP ARG PRO ASN PHE ALA ILE ILE LEU GLU          
SEQRES  25 A  342  ARG ILE GLU TYR CYS THR GLN ASP PRO ASP VAL ILE ASN          
SEQRES  26 A  342  THR ALA LEU PRO ILE GLU TYR GLY PRO LEU VAL GLU GLU          
SEQRES  27 A  342  GLU GLU LYS VAL                                              
HET    VGH  A9000      30                                                       
HETNAM     VGH 3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-             
HETNAM   2 VGH  PIPERIDIN-4-YL-1H-PYRAZOL-4-YL)PYRIDIN-2-AMINE                  
HETSYN     VGH CRIZOTINIB                                                       
FORMUL   2  VGH    C21 H22 CL2 F N5 O                                           
FORMUL   3  HOH   *210(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  THR A 1211  1                                   8    
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 GLY A 1287  LEU A 1291  5                                   5    
HELIX    9   9 PRO A 1292  MET A 1296  5                                   5    
HELIX   10  10 PRO A 1297  GLY A 1304  1                                   8    
HELIX   11  11 THR A 1307  SER A 1324  1                                  18    
HELIX   12  12 SER A 1334  SER A 1344  1                                  11    
HELIX   13  13 PRO A 1355  TRP A 1366  1                                  12    
HELIX   14  14 GLN A 1369  ARG A 1373  5                                   5    
HELIX   15  15 ASN A 1375  ASP A 1389  1                                  15    
HELIX   16  16 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 A1121  0                                        
SHEET    2  AB 5 VAL A1130  GLN A1134 -1  O  GLU A1132   N  ILE A1119           
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        -2.90                     
SITE     1 AC1 13 LEU A1122  ALA A1148  MET A1196  GLU A1197                    
SITE     2 AC1 13 MET A1199  ALA A1200  GLY A1202  ARG A1253                    
SITE     3 AC1 13 ASN A1254  LEU A1256  ALA A1269  ASP A1270                    
SITE     4 AC1 13 HOH A2077                                                     
CRYST1   51.516   57.399  105.067  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      0.019411  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017422  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009518        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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