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Database: PDB
Entry: 5QIN
LinkDB: 5QIN
Original site: 5QIN 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       05-AUG-18   5QIN              
TITLE     TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN IN COMPLEX WITH N- {4-[3-(6-   
TITLE    2 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-2;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN, UNP RESIDUES 237-549;                       
COMPND   5 SYNONYM: TGFR-2,TGF-BETA TYPE II RECEPTOR,TRANSFORMING GROWTH FACTOR-
COMPND   6 BETA RECEPTOR TYPE II,TBETAR-II;                                     
COMPND   7 EC: 2.7.11.30;                                                       
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: TGFBR2;                                                        
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    KINASE DOMAIN, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX, TRANSFERASE 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.SHERIFF                                                             
REVDAT   2   26-DEC-18 5QIN    1       JRNL                                     
REVDAT   1   31-OCT-18 5QIN    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.    1.57 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) : 1.57                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.99                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 51413                          
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)  : 0.188                          
REMARK   3   R VALUE            (WORKING SET)  : 0.187                          
REMARK   3   FREE R VALUE                      : 0.203                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.920                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 2530                           
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               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.57                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.61                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.69                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 3676                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2158                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 3487                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2131                   
REMARK   3   BIN FREE R VALUE                        : 0.2670                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.14                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 189                      
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            : 2275                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 218                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 26.51                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.22                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.70850                                             
REMARK   3    B22 (A**2) : -0.11030                                             
REMARK   3    B33 (A**2) : 2.81880                                              
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) : 0.183               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.075               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.072               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.073               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.071               
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      : 0.961                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.958                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2392   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3262   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 806    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 50     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 387    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2392   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : 0      ; 5.000  ; SEMIHARMONIC        
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 312    ; 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   : 2928   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.03                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.76                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 14.94                    
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 5QIN 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_1001401996.                                   
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                             : 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 : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 51988                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.570                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.990                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 6.500                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.03900                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 21.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.57                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.76                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.60                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.38700                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.900                              
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   (%): 51.52                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.54                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 23%(W/V) PEG3350, 3%(V/V) GLCYEROL, PH   
REMARK 280  8.5, 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       32.22500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       37.57000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.55500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       37.57000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       32.22500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.55500            
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   234                                                      
REMARK 465     HIS A   235                                                      
REMARK 465     MET A   236                                                      
REMARK 465     HIS A   237                                                      
REMARK 465     ASN A   238                                                      
REMARK 465     THR A   239                                                      
REMARK 465     ASN A   266                                                      
REMARK 465     THR A   267                                                      
REMARK 465     SER A   268                                                      
REMARK 465     GLU A   269                                                      
REMARK 465     GLN A   270                                                      
REMARK 465     SER A   416                                                      
REMARK 465     GLY A   417                                                      
REMARK 465     GLU A   542                                                      
REMARK 465     HIS A   543                                                      
REMARK 465     LEU A   544                                                      
REMARK 465     ASP A   545                                                      
REMARK 465     ARG A   546                                                      
REMARK 465     LEU A   547                                                      
REMARK 465     SER A   548                                                      
REMARK 465     GLY A   549                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A 240    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 245    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 264    CG   CD   CE   NZ                                   
REMARK 470     GLN A 265    CG   CD   OE1  NE2                                  
REMARK 470     PHE A 271    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     GLU A 272    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 316    CG   CD   OE1  OE2                                  
REMARK 470     LEU A 317    CG   CD1  CD2                                       
REMARK 470     ARG A 348    NE   CZ   NH1  NH2                                  
REMARK 470     ARG A 370    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     SER A 409    OG                                                  
REMARK 470     VAL A 410    CG1  CG2                                            
REMARK 470     ASP A 411    CG   OD1  OD2                                       
REMARK 470     ASP A 412    CG   OD1  OD2                                       
REMARK 470     ASN A 415    CG   OD1  ND2                                       
REMARK 470     GLU A 437    CD   OE1  OE2                                       
REMARK 470     GLU A 466    CD   OE1  OE2                                       
REMARK 470     LYS A 468    CE   NZ                                             
REMARK 470     GLU A 471    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 477    CD   CE   NZ                                        
REMARK 470     GLU A 480    CD   OE1  OE2                                       
REMARK 470     GLN A 508    CG   CD   OE1  NE2                                  
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    LEU A 308      -60.89   -102.13                                   
REMARK 500    ARG A 378       -5.60     77.74                                   
REMARK 500    ASP A 379       45.76   -152.89                                   
REMARK 500    ASP A 397       63.56     70.13                                   
REMARK 500    ALA A 414       33.20    -92.39                                   
REMARK 500    LEU A 492      -64.44    -95.38                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 602  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 742   O                                                      
REMARK 620 2 HOH A 749   O    95.6                                              
REMARK 620 3 HOH A 755   O    90.2  95.3                                        
REMARK 620 4 HOH A 914   O   177.6  83.2  91.9                                  
REMARK 620 5 HOH A 721   O    87.5  90.4 174.1  90.4                            
REMARK 620 N                    1     2     3     4                             
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                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 602                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 603                 
DBREF  5QIN A  237   549  UNP    P37173   TGFR2_HUMAN    237    549             
SEQADV 5QIN GLY A  234  UNP  P37173              EXPRESSION TAG                 
SEQADV 5QIN HIS A  235  UNP  P37173              EXPRESSION TAG                 
SEQADV 5QIN MET A  236  UNP  P37173              EXPRESSION TAG                 
SEQADV 5QIN ALA A  431  UNP  P37173    GLU   431 ENGINEERED MUTATION            
SEQADV 5QIN ALA A  433  UNP  P37173    ARG   433 ENGINEERED MUTATION            
SEQADV 5QIN ALA A  485  UNP  P37173    GLU   485 ENGINEERED MUTATION            
SEQADV 5QIN ALA A  488  UNP  P37173    LYS   488 ENGINEERED MUTATION            
SEQADV 5QIN ALA A  493  UNP  P37173    ARG   493 ENGINEERED MUTATION            
SEQADV 5QIN ALA A  495  UNP  P37173    ARG   495 ENGINEERED MUTATION            
SEQRES   1 A  316  GLY HIS MET HIS ASN THR GLU LEU LEU PRO ILE GLU LEU          
SEQRES   2 A  316  ASP THR LEU VAL GLY LYS GLY ARG PHE ALA GLU VAL TYR          
SEQRES   3 A  316  LYS ALA LYS LEU LYS GLN ASN THR SER GLU GLN PHE GLU          
SEQRES   4 A  316  THR VAL ALA VAL LYS ILE PHE PRO TYR GLU GLU TYR ALA          
SEQRES   5 A  316  SER TRP LYS THR GLU LYS ASP ILE PHE SER ASP ILE ASN          
SEQRES   6 A  316  LEU LYS HIS GLU ASN ILE LEU GLN PHE LEU THR ALA GLU          
SEQRES   7 A  316  GLU ARG LYS THR GLU LEU GLY LYS GLN TYR TRP LEU ILE          
SEQRES   8 A  316  THR ALA PHE HIS ALA LYS GLY ASN LEU GLN GLU TYR LEU          
SEQRES   9 A  316  THR ARG HIS VAL ILE SER TRP GLU ASP LEU ARG LYS LEU          
SEQRES  10 A  316  GLY SER SER LEU ALA ARG GLY ILE ALA HIS LEU HIS SER          
SEQRES  11 A  316  ASP HIS THR PRO CYS GLY ARG PRO LYS MET PRO ILE VAL          
SEQRES  12 A  316  HIS ARG ASP LEU LYS SER SER ASN ILE LEU VAL LYS ASN          
SEQRES  13 A  316  ASP LEU THR CYS CYS LEU CYS ASP PHE GLY LEU SER LEU          
SEQRES  14 A  316  ARG LEU ASP PRO THR LEU SER VAL ASP ASP LEU ALA ASN          
SEQRES  15 A  316  SER GLY GLN VAL GLY THR ALA ARG TYR MET ALA PRO GLU          
SEQRES  16 A  316  VAL LEU ALA SER ALA MET ASN LEU GLU ASN VAL GLU SER          
SEQRES  17 A  316  PHE LYS GLN THR ASP VAL TYR SER MET ALA LEU VAL LEU          
SEQRES  18 A  316  TRP GLU MET THR SER ARG CYS ASN ALA VAL GLY GLU VAL          
SEQRES  19 A  316  LYS ASP TYR GLU PRO PRO PHE GLY SER LYS VAL ARG GLU          
SEQRES  20 A  316  HIS PRO CYS VAL ALA SER MET ALA ASP ASN VAL LEU ALA          
SEQRES  21 A  316  ASP ALA GLY ARG PRO GLU ILE PRO SER PHE TRP LEU ASN          
SEQRES  22 A  316  HIS GLN GLY ILE GLN MET VAL CYS GLU THR LEU THR GLU          
SEQRES  23 A  316  CYS TRP ASP HIS ASP PRO GLU ALA ARG LEU THR ALA GLN          
SEQRES  24 A  316  CYS VAL ALA GLU ARG PHE SER GLU LEU GLU HIS LEU ASP          
SEQRES  25 A  316  ARG LEU SER GLY                                              
HET    J2V  A 601      44                                                       
HET     MG  A 602       1                                                       
HET    GOL  A 603       6                                                       
HETNAM     J2V N-{4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-                  
HETNAM   2 J2V  B]PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE                           
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  J2V    C20 H17 N5 O2                                                
FORMUL   3   MG    MG 2+                                                        
FORMUL   4  GOL    C3 H8 O3                                                     
FORMUL   5  HOH   *218(H2 O)                                                    
HELIX    1 AA1 GLU A  283  SER A  295  1                                  13    
HELIX    2 AA2 ASN A  332  HIS A  340  1                                   9    
HELIX    3 AA3 SER A  343  SER A  363  1                                  21    
HELIX    4 AA4 LYS A  381  SER A  383  5                                   3    
HELIX    5 AA5 SER A  409  ALA A  414  1                                   6    
HELIX    6 AA6 THR A  421  MET A  425  5                                   5    
HELIX    7 AA7 ALA A  426  ALA A  431  1                                   6    
HELIX    8 AA8 VAL A  439  ARG A  460  1                                  22    
HELIX    9 AA9 CYS A  461  GLY A  465  5                                   5    
HELIX   10 AB1 CYS A  483  LEU A  492  1                                  10    
HELIX   11 AB2 PRO A  501  ASN A  506  5                                   6    
HELIX   12 AB3 HIS A  507  TRP A  521  1                                  15    
HELIX   13 AB4 ASP A  524  ARG A  528  5                                   5    
HELIX   14 AB5 THR A  530  GLU A  540  1                                  11    
SHEET    1 AA1 5 ILE A 244  LYS A 252  0                                        
SHEET    2 AA1 5 GLU A 257  LEU A 263 -1  O  VAL A 258   N  GLY A 251           
SHEET    3 AA1 5 GLU A 272  PRO A 280 -1  O  GLU A 272   N  LEU A 263           
SHEET    4 AA1 5 GLY A 318  ALA A 326 -1  O  TYR A 321   N  PHE A 279           
SHEET    5 AA1 5 PHE A 307  THR A 315 -1  N  GLU A 311   O  TRP A 322           
SHEET    1 AA2 2 ILE A 375  VAL A 376  0                                        
SHEET    2 AA2 2 LEU A 402  ARG A 403 -1  O  LEU A 402   N  VAL A 376           
SHEET    1 AA3 2 ILE A 385  VAL A 387  0                                        
SHEET    2 AA3 2 CYS A 393  LEU A 395 -1  O  CYS A 394   N  LEU A 386           
LINK        MG    MG A 602                 O   HOH A 742     1555   1555  2.20  
LINK        MG    MG A 602                 O   HOH A 749     1555   1555  1.99  
LINK        MG    MG A 602                 O   HOH A 755     1555   1555  2.25  
LINK        MG    MG A 602                 O   HOH A 914     1555   1555  2.13  
LINK        MG    MG A 602                 O   HOH A 721     1555   3645  2.00  
SITE     1 AC1 18 VAL A 250  VAL A 258  ALA A 275  LYS A 277                    
SITE     2 AC1 18 PHE A 294  LEU A 305  LEU A 323  THR A 325                    
SITE     3 AC1 18 ALA A 326  PHE A 327  HIS A 328  ALA A 329                    
SITE     4 AC1 18 GLY A 331  LEU A 386  ASP A 397  HOH A 701                    
SITE     5 AC1 18 HOH A 839  HOH A 847                                          
SITE     1 AC2  5 HOH A 721  HOH A 742  HOH A 749  HOH A 755                    
SITE     2 AC2  5 HOH A 914                                                     
SITE     1 AC3  6 ALA A 495  ARG A 497  TRP A 521  ASP A 522                    
SITE     2 AC3  6 HIS A 523  HOH A 715                                          
CRYST1   64.450   75.110   75.140  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      0.015516  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013314  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013308        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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