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Database: PDB
Entry: 5QIL
LinkDB: 5QIL
Original site: 5QIL 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       05-AUG-18   5QIL              
TITLE     TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-  
TITLE    2 [3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2-YL]PYRIDIN-2-  
TITLE    3 YL}ACETAMIDE                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TGF-BETA RECEPTOR TYPE-1;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN, UNP RESIDUES 200-503;                       
COMPND   5 SYNONYM: TGFR-1,ACTIVIN A RECEPTOR TYPE II-LIKE PROTEIN KINASE OF    
COMPND   6 53KD,ACTIVIN RECEPTOR-LIKE KINASE 5,ALK5,SERINE/THREONINE-PROTEIN    
COMPND   7 KINASE RECEPTOR R4,SKR4,TGF-BETA TYPE I RECEPTOR,TRANSFORMING GROWTH 
COMPND   8 FACTOR-BETA RECEPTOR TYPE I,TBETAR-I;                                
COMPND   9 EC: 2.7.11.30;                                                       
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: TGFBR1, ALK5, SKR4;                                            
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PFASTBAC1                                 
KEYWDS    ALK5, SB431542, KINASE DOMAIN, TRANSFERASE-TRANSFERASE INHIBITOR      
KEYWDS   2 COMPLEX, TRANSFERASE                                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.SHERIFF                                                             
REVDAT   2   26-DEC-18 5QIL    1       JRNL                                     
REVDAT   1   31-OCT-18 5QIL    0                                                
JRNL        AUTH   Y.ZHANG,Y.ZHAO,A.J.TEBBEN,S.SHERIFF,M.RUZANOV,M.P.FERESHTEH, 
JRNL        AUTH 2 Y.FAN,J.LIPPY,J.SWANSON,C.P.HO,B.S.WAUTLET,A.ROSE,K.PARRISH, 
JRNL        AUTH 3 Z.YANG,A.F.DONNELL,L.ZHANG,B.E.FINK,G.D.VITE,                
JRNL        AUTH 4 K.AUGUSTINE-RAUCH,J.FARGNOLI,R.M.BORZILLERI                  
JRNL        TITL   DISCOVERY OF 4-AZAINDOLE INHIBITORS OF TGF BETA RI AS        
JRNL        TITL 2 IMMUNO-ONCOLOGY AGENTS.                                      
JRNL        REF    ACS MED CHEM LETT             V.   9  1117 2018              
JRNL        REFN                   ISSN 1948-5875                               
JRNL        PMID   30429955                                                     
JRNL        DOI    10.1021/ACSMEDCHEMLETT.8B00357                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.98 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.6                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.98                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.80                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 20531                          
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)  : 0.171                          
REMARK   3   R VALUE            (WORKING SET)  : 0.169                          
REMARK   3   FREE R VALUE                      : 0.210                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.810                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 987                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 10                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.98                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.09                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.90                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2934                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1807                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2794                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1773                   
REMARK   3   BIN FREE R VALUE                        : 0.2470                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.77                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 140                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2408                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 27                                      
REMARK   3   SOLVENT ATOMS            : 156                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.27                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 27.44                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 4.86620                                              
REMARK   3    B22 (A**2) : -13.53260                                            
REMARK   3    B33 (A**2) : 8.66640                                              
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) : 0.188               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.179               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.150               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.170               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.147               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.925                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.918                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2514   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3409   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 891    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 55     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 408    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2514   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 320    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3072   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.01                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.57                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 15.61                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5QIL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-AUG-18.                  
REMARK 100 THE DEPOSITION ID IS D_1001401994.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-FEB-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 5.6                                
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 : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20725                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.980                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.600                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 6.400                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.09200                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.98                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.29                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.50                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.36500                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: 3TZM                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.35                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 23%(W/V) PEG3350, 3%(V/V) GLCYEROL, PH   
REMARK 280  5.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K                
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       20.80000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       44.54000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       38.49000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       44.54000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       20.80000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       38.49000            
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     GLY A   500                                                      
REMARK 465     ILE A   501                                                      
REMARK 465     LYS A   502                                                      
REMARK 465     MET A   503                                                      
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     HIS A 198    CG   ND1  CD2  CE1  NE2                             
REMARK 470     LYS A 213    CD   CE   NZ                                        
REMARK 470     HIS A 371    CG   ND1  CD2  CE1  NE2                             
REMARK 470     ASN A 456    CG   OD1  ND2                                       
REMARK 470     GLN A 497    CG   CD   OE1  NE2                                  
REMARK 470     GLN A 498    CG   CD   OE1  NE2                                  
REMARK 470     GLU A 499    CG   CD   OE1  OE2                                  
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    PHE A 216      -51.16   -124.67                                   
REMARK 500    GLN A 324       71.12   -105.07                                   
REMARK 500    ARG A 332       -4.23     75.30                                   
REMARK 500    ASP A 333       38.32   -148.89                                   
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 J2V A 601                 
DBREF  5QIL A  200   503  UNP    P36897   TGFR1_HUMAN    200    503             
SEQADV 5QIL GLY A  197  UNP  P36897              EXPRESSION TAG                 
SEQADV 5QIL HIS A  198  UNP  P36897              EXPRESSION TAG                 
SEQADV 5QIL MET A  199  UNP  P36897              EXPRESSION TAG                 
SEQADV 5QIL ASP A  204  UNP  P36897    THR   204 ENGINEERED MUTATION            
SEQRES   1 A  307  GLY HIS MET THR ILE ALA ARG ASP ILE VAL LEU GLN GLU          
SEQRES   2 A  307  SER ILE GLY LYS GLY ARG PHE GLY GLU VAL TRP ARG GLY          
SEQRES   3 A  307  LYS TRP ARG GLY GLU GLU VAL ALA VAL LYS ILE PHE SER          
SEQRES   4 A  307  SER ARG GLU GLU ARG SER TRP PHE ARG GLU ALA GLU ILE          
SEQRES   5 A  307  TYR GLN THR VAL MET LEU ARG HIS GLU ASN ILE LEU GLY          
SEQRES   6 A  307  PHE ILE ALA ALA ASP ASN LYS ASP ASN GLY THR TRP THR          
SEQRES   7 A  307  GLN LEU TRP LEU VAL SER ASP TYR HIS GLU HIS GLY SER          
SEQRES   8 A  307  LEU PHE ASP TYR LEU ASN ARG TYR THR VAL THR VAL GLU          
SEQRES   9 A  307  GLY MET ILE LYS LEU ALA LEU SER THR ALA SER GLY LEU          
SEQRES  10 A  307  ALA HIS LEU HIS MET GLU ILE VAL GLY THR GLN GLY LYS          
SEQRES  11 A  307  PRO ALA ILE ALA HIS ARG ASP LEU LYS SER LYS ASN ILE          
SEQRES  12 A  307  LEU VAL LYS LYS ASN GLY THR CYS CYS ILE ALA ASP LEU          
SEQRES  13 A  307  GLY LEU ALA VAL ARG HIS ASP SER ALA THR ASP THR ILE          
SEQRES  14 A  307  ASP ILE ALA PRO ASN HIS ARG VAL GLY THR LYS ARG TYR          
SEQRES  15 A  307  MET ALA PRO GLU VAL LEU ASP ASP SER ILE ASN MET LYS          
SEQRES  16 A  307  HIS PHE GLU SER PHE LYS ARG ALA ASP ILE TYR ALA MET          
SEQRES  17 A  307  GLY LEU VAL PHE TRP GLU ILE ALA ARG ARG CYS SER ILE          
SEQRES  18 A  307  GLY GLY ILE HIS GLU ASP TYR GLN LEU PRO TYR TYR ASP          
SEQRES  19 A  307  LEU VAL PRO SER ASP PRO SER VAL GLU GLU MET ARG LYS          
SEQRES  20 A  307  VAL VAL CYS GLU GLN LYS LEU ARG PRO ASN ILE PRO ASN          
SEQRES  21 A  307  ARG TRP GLN SER CYS GLU ALA LEU ARG VAL MET ALA LYS          
SEQRES  22 A  307  ILE MET ARG GLU CYS TRP TYR ALA ASN GLY ALA ALA ARG          
SEQRES  23 A  307  LEU THR ALA LEU ARG ILE LYS LYS THR LEU SER GLN LEU          
SEQRES  24 A  307  SER GLN GLN GLU GLY ILE LYS MET                              
HET    J2V  A 601      44                                                       
HETNAM     J2V N-{4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-                  
HETNAM   2 J2V  B]PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE                           
FORMUL   2  J2V    C20 H17 N5 O2                                                
FORMUL   3  HOH   *156(H2 O)                                                    
HELIX    1 AA1 ILE A  201  ARG A  203  5                                   3    
HELIX    2 AA2 GLU A  238  GLN A  250  1                                  13    
HELIX    3 AA3 SER A  287  TYR A  295  1                                   9    
HELIX    4 AA4 THR A  298  MET A  318  1                                  21    
HELIX    5 AA5 THR A  375  MET A  379  5                                   5    
HELIX    6 AA6 ALA A  380  ASP A  385  1                                   6    
HELIX    7 AA7 PHE A  393  ARG A  414  1                                  22    
HELIX    8 AA8 SER A  437  CYS A  446  1                                  10    
HELIX    9 AA9 PRO A  455  SER A  460  5                                   6    
HELIX   10 AB1 CYS A  461  TRP A  475  1                                  15    
HELIX   11 AB2 ASN A  478  ARG A  482  5                                   5    
HELIX   12 AB3 THR A  484  GLU A  499  1                                  16    
SHEET    1 AA1 5 ILE A 205  LYS A 213  0                                        
SHEET    2 AA1 5 GLU A 218  TRP A 224 -1  O  ARG A 221   N  GLN A 208           
SHEET    3 AA1 5 GLU A 227  SER A 235 -1  O  GLU A 227   N  TRP A 224           
SHEET    4 AA1 5 THR A 274  ASP A 281 -1  O  LEU A 278   N  LYS A 232           
SHEET    5 AA1 5 PHE A 262  ASP A 269 -1  N  ILE A 263   O  VAL A 279           
SHEET    1 AA2 3 ALA A 328  ALA A 330  0                                        
SHEET    2 AA2 3 VAL A 356  ASP A 359 -1  O  HIS A 358   N  ALA A 328           
SHEET    3 AA2 3 THR A 364  ILE A 365 -1  O  THR A 364   N  ASP A 359           
SHEET    1 AA3 2 ILE A 339  VAL A 341  0                                        
SHEET    2 AA3 2 CYS A 347  ILE A 349 -1  O  CYS A 348   N  LEU A 340           
SITE     1 AC1 16 ILE A 211  VAL A 219  ALA A 230  LYS A 232                    
SITE     2 AC1 16 LEU A 260  SER A 280  ASP A 281  TYR A 282                    
SITE     3 AC1 16 HIS A 283  GLU A 284  GLY A 286  THR A 323                    
SITE     4 AC1 16 LEU A 340  ASP A 351  HOH A 704  HOH A 714                    
CRYST1   41.600   76.980   89.080  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      0.024038  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012990  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011226        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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