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Database: PDB
Entry: 5FRI
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HEADER    TRANSFERASE                             17-DEC-15   5FRI              
TITLE     ALK5 IN COMPLEX WITHA AN N-(4-ANILINO-2-PYRIDYL)ACETAMIDE INHIBITOR.  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TGF-BETA RECEPTOR TYPE-1;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 200-498;                                      
COMPND   5 SYNONYM: TGFR-1, ALK5, ACTIVIN A RECEPTOR TYPE II-LIKE PROTEIN KINASE
COMPND   6 OF 53KD, ACTIVIN RECEPTOR-LIKE KINASE 5, ALK-5, ALK5,                
COMPND   7 SERINE/THREONINE-PROTEIN KINASE RECEPTOR R4, SKR4, TGF-BETA TYPE I   
COMPND   8 RECEPTOR, TRANSFORMING GROWTH FACTOR-BETA RECEPTOR TYPE I, TGF-BETA  
COMPND   9 RECEPTOR TYPE I, TBETAR-I;                                           
COMPND  10 EC: 2.7.11.30;                                                       
COMPND  11 ENGINEERED: 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: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    TRANSFERASE                                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    F.W.GOLDBERG,P.DAUNT,S.E.PEARSON,R.GREENWOOD,J.DEBRECZENI,M.GRIST     
REVDAT   3   08-MAY-19 5FRI    1       REMARK                                   
REVDAT   2   16-MAY-18 5FRI    1       JRNL   REMARK                            
REVDAT   1   27-JUL-16 5FRI    0                                                
JRNL        AUTH   F.W.GOLDBERG,P.DAUNT,S.E.PEARSON,R.GREENWOOD,J.DEBRECZENI,   
JRNL        AUTH 2 M.GRIST                                                      
JRNL        TITL   IDENTIFICATION AND OPTIMISATION OF A SERIES OF               
JRNL        TITL 2 N-(4-ANILINO-2-PYRIDYL)ACETAMIDE ACTIVIN RECEPTOR-LIKE       
JRNL        TITL 3 KINASE 1 (ALK1) INHIBITORS                                   
JRNL        REF    MED. CHEM. COMMUN.            V.   7  1204 2016              
JRNL        REFN                                                                
JRNL        DOI    10.1039/C6MD00039H                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0102                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 19007                          
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) : 0.164                           
REMARK   3   R VALUE            (WORKING SET) : 0.162                           
REMARK   3   FREE R VALUE                     : 0.193                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1034                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.05                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1346                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.30                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1790                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 73                           
REMARK   3   BIN FREE R VALUE                    : 0.2000                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2396                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 31                                      
REMARK   3   SOLVENT ATOMS            : 241                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 19.13                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.48000                                             
REMARK   3    B22 (A**2) : 1.29000                                              
REMARK   3    B33 (A**2) : -0.81000                                             
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.180         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.140         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.090         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.740         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.955                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.939                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2497 ; 0.009 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  1734 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3374 ; 1.179 ; 1.940       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  4185 ; 0.820 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   304 ; 5.832 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   116 ;33.280 ;22.750       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   439 ;12.771 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    24 ;18.825 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   363 ; 0.074 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2805 ; 0.004 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   538 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1497 ; 0.902 ; 2.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   616 ; 0.168 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2409 ; 1.560 ; 3.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1000 ; 0.993 ; 2.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   960 ; 1.610 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   198        A   284                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.6131  15.6972   2.8587              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0088 T22:   0.0570                                     
REMARK   3      T33:   0.0256 T12:  -0.0044                                     
REMARK   3      T13:   0.0114 T23:   0.0138                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7848 L22:   1.0192                                     
REMARK   3      L33:   0.5295 L12:  -0.4590                                     
REMARK   3      L13:   0.3494 L23:  -0.2031                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0276 S12:  -0.0208 S13:   0.0318                       
REMARK   3      S21:  -0.0466 S22:  -0.0276 S23:  -0.0331                       
REMARK   3      S31:   0.0178 S32:  -0.0382 S33:   0.0000                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   285        A   498                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.2806  -4.9534  16.7222              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0271 T22:   0.0084                                     
REMARK   3      T33:   0.0344 T12:   0.0054                                     
REMARK   3      T13:   0.0125 T23:   0.0159                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8619 L22:   0.5018                                     
REMARK   3      L33:   1.3083 L12:   0.1954                                     
REMARK   3      L13:  -0.2156 L23:  -0.4624                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0356 S12:  -0.0501 S13:  -0.0640                       
REMARK   3      S21:  -0.0049 S22:  -0.0120 S23:  -0.0383                       
REMARK   3      S31:   0.1238 S32:   0.0202 S33:   0.0475                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS.                                                          
REMARK   4                                                                      
REMARK   4 5FRI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-DEC-15.                  
REMARK 100 THE DEPOSITION ID IS D_1290065854.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.98                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 19007                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 58.120                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.2                               
REMARK 200  DATA REDUNDANCY                : 5.000                              
REMARK 200  R MERGE                    (I) : 0.04000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.90                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 70.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.99                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: SITTING DROP METHOD. DROPS PROTEIN       
REMARK 280  -PRECIPITANT 1-1, PROTEIN: 10MG/ML ALK5, PRECIPITANT: 20-30%        
REMARK 280  PEG8K, 100 MM PCTP BUFFER PH 8.5-9.2, 0.2 M NAAC, VAPOR             
REMARK 280  DIFFUSION, SITTING DROP                                             
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       20.98000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       44.53500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       38.35000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       44.53500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       20.98000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       38.35000            
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 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     LYS A 213    CE   NZ                                             
REMARK 470     LYS A 223    NZ                                                  
REMARK 470     ARG A 240    CD   NE   CZ   NH1  NH2                             
REMARK 470     LYS A 391    CE   NZ                                             
REMARK 470     ASN A 456    CG   OD1  ND2                                       
REMARK 470     LYS A 490    CD   CE   NZ                                        
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    ILE A 201      -86.95   -114.13                                   
REMARK 500    GLN A 324       49.01   -102.81                                   
REMARK 500    ARG A 332       -1.93     77.86                                   
REMARK 500    ASP A 333       43.43   -147.48                                   
REMARK 500    ASP A 351       71.38     60.99                                   
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 EDO A 1499                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 1500                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZUQ A 1501                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5FQP   RELATED DB: PDB                                   
REMARK 900 SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS:               
REMARK 900 TETRAHYDROISOQUINOLINE PHENOLS 1.                                    
REMARK 900 RELATED ID: 5FQR   RELATED DB: PDB                                   
REMARK 900 SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS:               
REMARK 900 TETRAHYDROISOQUINOLINE PHENOLS 2.                                    
REMARK 900 RELATED ID: 5FQS   RELATED DB: PDB                                   
REMARK 900 SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS:               
REMARK 900 TETRAHYDROISOQUINOLINE PHENOLS 3.                                    
REMARK 900 RELATED ID: 5FQT   RELATED DB: PDB                                   
REMARK 900 SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS:               
REMARK 900 TETRAHYDROISOQUINOLINE PHENOLS 4.                                    
REMARK 900 RELATED ID: 5FQV   RELATED DB: PDB                                   
REMARK 900 SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS:               
REMARK 900 TETRAHYDROISOQUINOLINE PHENOLS 5.                                    
DBREF  5FRI A  200   498  UNP    P36897   TGFR1_HUMAN    200    498             
SEQADV 5FRI GLY A  198  UNP  P36897              EXPRESSION TAG                 
SEQADV 5FRI GLY A  199  UNP  P36897              EXPRESSION TAG                 
SEQRES   1 A  301  GLY GLY THR ILE ALA ARG THR ILE VAL LEU GLN GLU SER          
SEQRES   2 A  301  ILE GLY LYS GLY ARG PHE GLY GLU VAL TRP ARG GLY LYS          
SEQRES   3 A  301  TRP ARG GLY GLU GLU VAL ALA VAL LYS ILE PHE SER SER          
SEQRES   4 A  301  ARG GLU GLU ARG SER TRP PHE ARG GLU ALA GLU ILE TYR          
SEQRES   5 A  301  GLN THR VAL MET LEU ARG HIS GLU ASN ILE LEU GLY PHE          
SEQRES   6 A  301  ILE ALA ALA ASP ASN LYS ASP ASN GLY THR TRP THR GLN          
SEQRES   7 A  301  LEU TRP LEU VAL SER ASP TYR HIS GLU HIS GLY SER LEU          
SEQRES   8 A  301  PHE ASP TYR LEU ASN ARG TYR THR VAL THR VAL GLU GLY          
SEQRES   9 A  301  MET ILE LYS LEU ALA LEU SER THR ALA SER GLY LEU ALA          
SEQRES  10 A  301  HIS LEU HIS MET GLU ILE VAL GLY THR GLN GLY LYS PRO          
SEQRES  11 A  301  ALA ILE ALA HIS ARG ASP LEU LYS SER LYS ASN ILE LEU          
SEQRES  12 A  301  VAL LYS LYS ASN GLY THR CYS CYS ILE ALA ASP LEU GLY          
SEQRES  13 A  301  LEU ALA VAL ARG HIS ASP SER ALA THR ASP THR ILE ASP          
SEQRES  14 A  301  ILE ALA PRO ASN HIS ARG VAL GLY THR LYS ARG TYR MET          
SEQRES  15 A  301  ALA PRO GLU VAL LEU ASP ASP SER ILE ASN MET LYS HIS          
SEQRES  16 A  301  PHE GLU SER PHE LYS ARG ALA ASP ILE TYR ALA MET GLY          
SEQRES  17 A  301  LEU VAL PHE TRP GLU ILE ALA ARG ARG CYS SER ILE GLY          
SEQRES  18 A  301  GLY ILE HIS GLU ASP TYR GLN LEU PRO TYR TYR ASP LEU          
SEQRES  19 A  301  VAL PRO SER ASP PRO SER VAL GLU GLU MET ARG LYS VAL          
SEQRES  20 A  301  VAL CYS GLU GLN LYS LEU ARG PRO ASN ILE PRO ASN ARG          
SEQRES  21 A  301  TRP GLN SER CYS GLU ALA LEU ARG VAL MET ALA LYS ILE          
SEQRES  22 A  301  MET ARG GLU CYS TRP TYR ALA ASN GLY ALA ALA ARG LEU          
SEQRES  23 A  301  THR ALA LEU ARG ILE LYS LYS THR LEU SER GLN LEU SER          
SEQRES  24 A  301  GLN GLN                                                      
HET    EDO  A1499       4                                                       
HET    EDO  A1500       4                                                       
HET    ZUQ  A1501      23                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     ZUQ N-[4-[(6-CHLORO-[1,3]DIOXOLO[4,5-B]PYRIDIN-7-YL)AMINO]-          
HETNAM   2 ZUQ  2-PYRIDYL]CYCLOPROPANECARBOXAMIDE                               
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  EDO    2(C2 H6 O2)                                                  
FORMUL   4  ZUQ    C15 H13 CL N4 O3                                             
FORMUL   5  HOH   *241(H2 O)                                                    
HELIX    1   1 ILE A  201  ARG A  203  5                                   3    
HELIX    2   2 GLU A  238  GLN A  250  1                                  13    
HELIX    3   3 SER A  287  TYR A  295  1                                   9    
HELIX    4   4 THR A  298  MET A  318  1                                  21    
HELIX    5   5 LYS A  335  LYS A  337  5                                   3    
HELIX    6   6 THR A  375  MET A  379  5                                   5    
HELIX    7   7 ALA A  380  ASP A  385  1                                   6    
HELIX    8   8 HIS A  392  ARG A  414  1                                  23    
HELIX    9   9 SER A  437  CYS A  446  1                                  10    
HELIX   10  10 PRO A  455  SER A  460  5                                   6    
HELIX   11  11 CYS A  461  TRP A  475  1                                  15    
HELIX   12  12 ASN A  478  ARG A  482  5                                   5    
HELIX   13  13 THR A  484  GLN A  498  1                                  15    
SHEET    1  AA 5 ILE A 205  LYS A 213  0                                        
SHEET    2  AA 5 GLU A 218  TRP A 224 -1  O  VAL A 219   N  ILE A 211           
SHEET    3  AA 5 GLU A 227  SER A 235 -1  O  GLU A 227   N  TRP A 224           
SHEET    4  AA 5 THR A 274  ASP A 281 -1  O  LEU A 276   N  PHE A 234           
SHEET    5  AA 5 PHE A 262  ASP A 269 -1  N  ILE A 263   O  VAL A 279           
SHEET    1  AB 3 ILE A 329  ALA A 330  0                                        
SHEET    2  AB 3 VAL A 356  ASP A 359 -1  O  VAL A 356   N  ALA A 330           
SHEET    3  AB 3 THR A 364  ILE A 365 -1  O  THR A 364   N  ASP A 359           
SHEET    1  AC 2 ILE A 339  VAL A 341  0                                        
SHEET    2  AC 2 CYS A 347  ILE A 349 -1  O  CYS A 348   N  LEU A 340           
SITE     1 AC1  5 ASP A 269  GLY A 271  THR A 272  TRP A 273                    
SITE     2 AC1  5 HOH A2074                                                     
SITE     1 AC2  5 HIS A 256  GLU A 257  THR A 272  GLU A 447                    
SITE     2 AC2  5 HOH A2055                                                     
SITE     1 AC3 16 ILE A 211  VAL A 219  ALA A 230  LYS A 232                    
SITE     2 AC3 16 SER A 280  ASP A 281  TYR A 282  HIS A 283                    
SITE     3 AC3 16 GLU A 284  GLY A 286  THR A 323  LEU A 340                    
SITE     4 AC3 16 ASP A 351  HOH A2042  HOH A2094  HOH A2241                    
CRYST1   41.960   76.700   89.070  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      0.023832  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013038  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011227        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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