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Database: PDB
Entry: 2H0F
LinkDB: 2H0F
Original site: 2H0F 
HEADER    HYDROLASE                               15-MAY-06   2H0F              
TITLE     CRYSTAL STRUCTURE OF PUCM IN THE PRESENCE OF 8-AZAXANTHINE            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRANSTHYRETIN-LIKE PROTEIN PUCM;                           
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET15B                                    
KEYWDS    BETA SANDWITCH, INHIBITOR COMPLEX, HIU, HYDROLASE                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.RHEE                                                                
REVDAT   4   18-OCT-17 2H0F    1       REMARK                                   
REVDAT   3   24-FEB-09 2H0F    1       VERSN                                    
REVDAT   2   11-JUL-06 2H0F    1       JRNL                                     
REVDAT   1   27-JUN-06 2H0F    0                                                
JRNL        AUTH   D.-K.JUNG,Y.LEE,S.G.PARK,B.C.PARK,G.-H.KIM,S.RHEE            
JRNL        TITL   STRUCTURAL AND FUNCTIONAL ANALYSIS OF PUCM, A HYDROLASE IN   
JRNL        TITL 2 THE UREIDE PATHWAY AND A MEMBER OF THE TRANSTHYRETIN-RELATED 
JRNL        TITL 3 PROTEIN FAMILY.                                              
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 103  9790 2006              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   16782815                                                     
JRNL        DOI    10.1073/PNAS.0600523103                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 1109.0                         
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 84.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 9593                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.208                           
REMARK   3   FREE R VALUE                     : 0.281                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 8.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 997                             
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           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 1760                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 11                                      
REMARK   3   SOLVENT ATOMS            : 84                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 36.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.17400                                             
REMARK   3    B22 (A**2) : -2.17400                                             
REMARK   3    B33 (A**2) : 4.34700                                              
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) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.720 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 3.067 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.596 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.818 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : 26.27                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : AZA.PARAM                                      
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2H0F COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 17-MAY-06.                  
REMARK 100 THE DEPOSITION ID IS D_1000037773.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-OCT-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PAL/PLS                            
REMARK 200  BEAMLINE                       : 6B                                 
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97144                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : BRUKER PROTEUM 300                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12724                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 13.50                              
REMARK 200  R MERGE                    (I) : 0.13100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.3000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.69                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 14.10                              
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: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 65.10                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.52                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M SODIUM ACETATE, 0.5M NACL, 0.5M     
REMARK 280  AMMONIUM SULFATE, PH 4.2, VAPOR DIFFUSION, TEMPERATURE 295K         
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 42 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -Y,X,Z+1/2                                              
REMARK 290       4555   Y,-X,Z+1/2                                              
REMARK 290       5555   -X,Y,-Z                                                 
REMARK 290       6555   X,-Y,-Z                                                 
REMARK 290       7555   Y,X,-Z+1/2                                              
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       72.33100            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       72.33100            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       72.33100            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       72.33100            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 300 REMARK: CHAIN A AND B FORMS AN INDEPEDENT CRYSTALLOGRAPHIC-SYMMETRY- 
REMARK 300 RELATED HOMOTETRAMER.                                                
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: TETRAMERIC                        
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 350   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000      146.21800            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3  0.000000  1.000000  0.000000      -73.10900            
REMARK 350   BIOMT2   3  1.000000  0.000000  0.000000       73.10900            
REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000       72.33100            
REMARK 350   BIOMT1   4  0.000000 -1.000000  0.000000       73.10900            
REMARK 350   BIOMT2   4 -1.000000  0.000000  0.000000       73.10900            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000       72.33100            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
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 350   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000       73.10900            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000      144.66200            
REMARK 350   BIOMT1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   4  0.000000 -1.000000  0.000000       73.10900            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000      144.66200            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 302  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH B 300  LIES ON A SPECIAL POSITION.                          
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     MSE A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     GLU A     3                                                      
REMARK 465     PRO A     4                                                      
REMARK 465     GLU A     5                                                      
REMARK 465     SER A     6                                                      
REMARK 465     LEU A     7                                                      
REMARK 465     MSE A    80                                                      
REMARK 465     ASN A    81                                                      
REMARK 465     MSE B     1                                                      
REMARK 465     SER B     2                                                      
REMARK 465     GLU B     3                                                      
REMARK 465     PRO B     4                                                      
REMARK 465     GLU B     5                                                      
REMARK 465     SER B     6                                                      
REMARK 465     LEU B     7                                                      
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    CYS A  20       14.91   -140.91                                   
REMARK 500    ASN A  45     -155.00    -83.16                                   
REMARK 500    ALA A  83     -155.48   -141.70                                   
REMARK 500    THR A  89      -70.71   -111.10                                   
REMARK 500    HIS B  14      113.99   -164.90                                   
REMARK 500    ASN B  26       86.14     14.76                                   
REMARK 500    GLU B  36      172.21    -56.67                                   
REMARK 500    ARG B  49     -166.54   -124.03                                   
REMARK 500    ALA B  83      135.38    179.78                                   
REMARK 500    THR B  89      -86.13   -121.50                                   
REMARK 500    ALA B  98      -75.72    -77.03                                   
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 AZA A 900                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2H0E   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN IN THE ABSENCE OF INHIBITOR                         
REMARK 900 RELATED ID: 2H0J   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN IN THE PRESENCE OF INHIBITOR, 5,6-DIAMINOURACIL     
DBREF  2H0F A    1   121  UNP    O32142   PUCM_BACSU       1    121             
DBREF  2H0F B    1   121  UNP    O32142   PUCM_BACSU       1    121             
SEQADV 2H0F MSE A    1  UNP  O32142    MET     1 MODIFIED RESIDUE               
SEQADV 2H0F MSE A    8  UNP  O32142    MET     8 MODIFIED RESIDUE               
SEQADV 2H0F MSE A   39  UNP  O32142    MET    39 MODIFIED RESIDUE               
SEQADV 2H0F MSE A   61  UNP  O32142    MET    61 MODIFIED RESIDUE               
SEQADV 2H0F MSE A   67  UNP  O32142    MET    67 MODIFIED RESIDUE               
SEQADV 2H0F MSE A   80  UNP  O32142    MET    80 MODIFIED RESIDUE               
SEQADV 2H0F MSE B    1  UNP  O32142    MET     1 MODIFIED RESIDUE               
SEQADV 2H0F MSE B    8  UNP  O32142    MET     8 MODIFIED RESIDUE               
SEQADV 2H0F MSE B   39  UNP  O32142    MET    39 MODIFIED RESIDUE               
SEQADV 2H0F MSE B   61  UNP  O32142    MET    61 MODIFIED RESIDUE               
SEQADV 2H0F MSE B   67  UNP  O32142    MET    67 MODIFIED RESIDUE               
SEQADV 2H0F MSE B   80  UNP  O32142    MET    80 MODIFIED RESIDUE               
SEQRES   1 A  121  MSE SER GLU PRO GLU SER LEU MSE GLY LYS LEU THR THR          
SEQRES   2 A  121  HIS ILE LEU ASP LEU THR CYS GLY LYS PRO ALA ALA ASN          
SEQRES   3 A  121  VAL LYS ILE GLY LEU LYS ARG LEU GLY GLU SER ILE MSE          
SEQRES   4 A  121  LYS GLU VAL TYR THR ASN ASN ASP GLY ARG VAL ASP VAL          
SEQRES   5 A  121  PRO LEU LEU ALA GLY GLU GLU LEU MSE SER GLY GLU TYR          
SEQRES   6 A  121  VAL MSE GLU PHE HIS ALA GLY ASP TYR PHE ALA SER LYS          
SEQRES   7 A  121  ASN MSE ASN ALA ALA ASP GLN PRO PHE LEU THR ILE VAL          
SEQRES   8 A  121  THR VAL ARG PHE GLN LEU ALA ASP PRO ASP ALA HIS TYR          
SEQRES   9 A  121  HIS ILE PRO LEU LEU LEU SER PRO PHE GLY TYR GLN VAL          
SEQRES  10 A  121  TYR ARG GLY SER                                              
SEQRES   1 B  121  MSE SER GLU PRO GLU SER LEU MSE GLY LYS LEU THR THR          
SEQRES   2 B  121  HIS ILE LEU ASP LEU THR CYS GLY LYS PRO ALA ALA ASN          
SEQRES   3 B  121  VAL LYS ILE GLY LEU LYS ARG LEU GLY GLU SER ILE MSE          
SEQRES   4 B  121  LYS GLU VAL TYR THR ASN ASN ASP GLY ARG VAL ASP VAL          
SEQRES   5 B  121  PRO LEU LEU ALA GLY GLU GLU LEU MSE SER GLY GLU TYR          
SEQRES   6 B  121  VAL MSE GLU PHE HIS ALA GLY ASP TYR PHE ALA SER LYS          
SEQRES   7 B  121  ASN MSE ASN ALA ALA ASP GLN PRO PHE LEU THR ILE VAL          
SEQRES   8 B  121  THR VAL ARG PHE GLN LEU ALA ASP PRO ASP ALA HIS TYR          
SEQRES   9 B  121  HIS ILE PRO LEU LEU LEU SER PRO PHE GLY TYR GLN VAL          
SEQRES  10 B  121  TYR ARG GLY SER                                              
MODRES 2H0F MSE A    8  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE A   39  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE A   61  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE A   67  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE B    8  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE B   39  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE B   61  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE B   67  MET  SELENOMETHIONINE                                   
MODRES 2H0F MSE B   80  MET  SELENOMETHIONINE                                   
HET    MSE  A   8       8                                                       
HET    MSE  A  39       8                                                       
HET    MSE  A  61       8                                                       
HET    MSE  A  67       8                                                       
HET    MSE  B   8       8                                                       
HET    MSE  B  39       8                                                       
HET    MSE  B  61       8                                                       
HET    MSE  B  67       8                                                       
HET    MSE  B  80       8                                                       
HET    AZA  A 900      11                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     AZA 8-AZAXANTHINE                                                    
FORMUL   1  MSE    9(C5 H11 N O2 SE)                                            
FORMUL   3  AZA    C4 H3 N5 O2                                                  
FORMUL   4  HOH   *84(H2 O)                                                     
HELIX    1   1 GLU A   58  LEU A   60  5                                   3    
HELIX    2   2 HIS A   70  LYS A   78  1                                   9    
HELIX    3   3 GLU B   58  LEU B   60  5                                   3    
HELIX    4   4 HIS B   70  SER B   77  1                                   8    
SHEET    1   A 4 LEU A  55  ALA A  56  0                                        
SHEET    2   A 4 LYS A  10  ASP A  17 -1  N  LEU A  11   O  LEU A  55           
SHEET    3   A 4 HIS A 103  SER A 111  1  O  LEU A 108   N  HIS A  14           
SHEET    4   A 4 GLY A 114  VAL A 117 -1  O  GLN A 116   N  LEU A 109           
SHEET    1   B 4 ILE A  38  TYR A  43  0                                        
SHEET    2   B 4 LYS A  28  ARG A  33 -1  N  LEU A  31   O  MSE A  39           
SHEET    3   B 4 GLY A  63  PHE A  69 -1  O  GLU A  68   N  GLY A  30           
SHEET    4   B 4 VAL A  91  LEU A  97 -1  O  LEU A  97   N  GLY A  63           
SHEET    1   C 3 LYS B  22  PRO B  23  0                                        
SHEET    2   C 3 LYS B  10  ASP B  17 -1  N  ASP B  17   O  LYS B  22           
SHEET    3   C 3 LEU B  55  ALA B  56 -1  O  LEU B  55   N  LEU B  11           
SHEET    1   D 4 LYS B  22  PRO B  23  0                                        
SHEET    2   D 4 LYS B  10  ASP B  17 -1  N  ASP B  17   O  LYS B  22           
SHEET    3   D 4 HIS B 103  SER B 111  1  O  ILE B 106   N  THR B  12           
SHEET    4   D 4 GLY B 114  VAL B 117 -1  O  GLN B 116   N  LEU B 109           
SHEET    1   E 4 LYS B  40  TYR B  43  0                                        
SHEET    2   E 4 LYS B  28  ARG B  33 -1  N  ILE B  29   O  VAL B  42           
SHEET    3   E 4 GLY B  63  PHE B  69 -1  O  GLU B  68   N  GLY B  30           
SHEET    4   E 4 VAL B  91  LEU B  97 -1  O  LEU B  97   N  GLY B  63           
LINK         C   MSE A   8                 N   GLY A   9     1555   1555  1.33  
LINK         C   ILE A  38                 N   MSE A  39     1555   1555  1.33  
LINK         C   MSE A  39                 N   LYS A  40     1555   1555  1.33  
LINK         C   LEU A  60                 N   MSE A  61     1555   1555  1.33  
LINK         C   MSE A  61                 N   SER A  62     1555   1555  1.33  
LINK         C   VAL A  66                 N   MSE A  67     1555   1555  1.33  
LINK         C   MSE A  67                 N   GLU A  68     1555   1555  1.33  
LINK         C   MSE B   8                 N   GLY B   9     1555   1555  1.33  
LINK         C   ILE B  38                 N   MSE B  39     1555   1555  1.33  
LINK         C   MSE B  39                 N   LYS B  40     1555   1555  1.33  
LINK         C   LEU B  60                 N   MSE B  61     1555   1555  1.33  
LINK         C   MSE B  61                 N   SER B  62     1555   1555  1.33  
LINK         C   VAL B  66                 N   MSE B  67     1555   1555  1.33  
LINK         C   MSE B  67                 N   GLU B  68     1555   1555  1.33  
LINK         C   ASN B  79                 N   MSE B  80     1555   1555  1.33  
LINK         C   MSE B  80                 N   ASN B  81     1555   1555  1.33  
SITE     1 AC1  5 HIS A  14  ARG A  49  HIS A 105  PRO A 107                    
SITE     2 AC1  5 TYR A 118                                                     
CRYST1   73.109   73.109  144.662  90.00  90.00  90.00 P 42 2 2     16          
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      0.013680  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013680  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006910        0.00000                         
HETATM    1  N   MSE A   8     -25.399  65.110  52.085  1.00 77.34           N  
HETATM    2  CA  MSE A   8     -24.749  63.982  51.359  1.00 77.39           C  
HETATM    3  C   MSE A   8     -23.659  64.444  50.389  1.00 73.08           C  
HETATM    4  O   MSE A   8     -23.605  64.021  49.230  1.00 72.08           O  
HETATM    5  CB  MSE A   8     -25.812  63.149  50.626  1.00 84.32           C  
HETATM    6  CG  MSE A   8     -26.898  63.955  49.913  1.00 92.62           C  
HETATM    7 SE   MSE A   8     -26.313  64.836  48.285  1.00105.57          SE  
HETATM    8  CE  MSE A   8     -26.637  63.397  47.018  1.00100.94           C  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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