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LongText Report for: 2CB9-pdb

Name Class
2CB9-pdb
HEADER    HYDROLASE                               03-DEC-05   2CB9              
TITLE     CRYSTAL STRUCTURE OF THE THIOESTERASE DOMAIN OF THE                   
TITLE    2 FENGYCIN BIOSYNTHESIS CLUSTER                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FENGYCIN SYNTHETASE;                                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: THIOESTERASE DOMAIN RESIDUES 1043-1274;                    
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 OTHER_DETAILS: RECOMBINANT FRAGMENT OF THE NRPS SYNTHETASE           
COMPND   7  FENB (Q1043-H1274)                                                  
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   3 EXPRESSION_SYSTEM_STRAIN: M15;                                       
SOURCE   4 EXPRESSION_SYSTEM_VECTOR: PQE-60;                                    
SOURCE   5 EXPRESSION_SYSTEM_VARIANT: PREP4;                                    
SOURCE   6 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   7 STRAIN: F29-3                                                        
KEYWDS    THIOESTERASE, NON-RIBOSOMAL PEPTIDE SYNTHESIS, ALPHA/BETA-            
KEYWDS   2 HYDROLASES, CATALYTIC TRIADE, HYDROLASE                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.SAMEL,M.A.MARAHIEL,L.-O.ESSEN                                       
REVDAT   1   06-MAR-07 2CB9    0                                                
JRNL        AUTH   S.SAMEL,B.WAGNER,M.A.MARAHIEL,L.-O.ESSEN                     
JRNL        TITL   THE THIOESTERASE DOMAIN OF THE FENGYCIN                      
JRNL        TITL 2 BIOSYNTHESIS CLUSTER: A STRUCTURAL BASE FOR THE              
JRNL        TITL 3 MACROCYCLIZATION OF A NON-RIBOSOMAL LIPOPEPTIDE              
JRNL        REF    J.MOL.BIOL.                   V. 359   876 2006              
JRNL        REFN   ASTM JMOBAK  UK ISSN 0022-2836                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. 1.8  ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.1.24                                        
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3   REFINEMENT TARGET : MAXIMUM LIKELIHOOD                             
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 24.35                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.94                          
REMARK   3   NUMBER OF REFLECTIONS             : 24923                          
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) : 0.15158                         
REMARK   3   R VALUE            (WORKING SET) : 0.14955                         
REMARK   3   FREE R VALUE                     : 0.18836                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.1                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 1337                            
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) : 1.800                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.847                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1682                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.260                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 81                           
REMARK   3   BIN FREE R VALUE                    : 0.334                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1675                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 4                                       
REMARK   3   SOLVENT ATOMS            : 353                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.3                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.992                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.70                                                 
REMARK   3    B22 (A**2) : 0.70                                                 
REMARK   3    B33 (A**2) : -1.05                                                
REMARK   3    B12 (A**2) : 0.35                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.096         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.099         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.059         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.862         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.969                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.948                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES    COUNT    RMS    WEIGHT          
REMARK   3   BOND LENGTHS REFINED           (A):  1711 ; 0.017 ; 0.021          
REMARK   3   BOND LENGTHS OTHERS            (A):  1506 ; 0.002 ; 0.020          
REMARK   3   BOND ANGLES REFINED      (DEGREES):  2307 ; 1.492 ; 1.942          
REMARK   3   BOND ANGLES OTHERS       (DEGREES):  3520 ; 0.839 ; 3.000          
REMARK   3   TORSION ANGLES, PERIOD 1 (DEGREES):   210 ; 6.840 ; 5.000          
REMARK   3   TORSION ANGLES, PERIOD 2 (DEGREES):  NULL ;  NULL ;  NULL          
REMARK   3   TORSION ANGLES, PERIOD 3 (DEGREES):  NULL ;  NULL ;  NULL          
REMARK   3   TORSION ANGLES, PERIOD 4 (DEGREES):  NULL ;  NULL ;  NULL          
REMARK   3   CHIRAL-CENTER RESTRAINTS    (A**3):   245 ; 0.095 ; 0.200          
REMARK   3   GENERAL PLANES REFINED         (A):  1932 ; 0.008 ; 0.020          
REMARK   3   GENERAL PLANES OTHERS          (A):   339 ; 0.006 ; 0.020          
REMARK   3   NON-BONDED CONTACTS REFINED    (A):   379 ; 0.242 ; 0.200          
REMARK   3   NON-BONDED CONTACTS OTHERS     (A):  1802 ; 0.249 ; 0.200          
REMARK   3   NON-BONDED TORSION REFINED     (A):  NULL ;  NULL ;  NULL          
REMARK   3   NON-BONDED TORSION OTHERS      (A):   987 ; 0.084 ; 0.200          
REMARK   3   H-BOND (X...Y) REFINED         (A):   286 ; 0.217 ; 0.200          
REMARK   3   SYMMETRY VDW REFINED           (A):    20 ; 0.199 ; 0.200          
REMARK   3   SYMMETRY VDW OTHERS            (A):    58 ; 0.307 ; 0.200          
REMARK   3   SYMMETRY H-BOND REFINED        (A):    28 ; 0.279 ; 0.200          
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT  RMS   WEIGHT            
REMARK   3   MAIN-CHAIN BOND REFINED   (A**2):  1048 ; 1.131 ; 1.500            
REMARK   3   MAIN-CHAIN ANGLE REFINED  (A**2):  1667 ; 2.089 ; 2.000            
REMARK   3   SIDE-CHAIN BOND REFINED   (A**2):   663 ; 3.150 ; 3.000            
REMARK   3   SIDE-CHAIN ANGLE REFINED  (A**2):   640 ; 5.197 ; 4.500            
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH 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          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   3   RESIDUES T123-S129 WERE DISORDERED AND OMITTED FROM THE            
REMARK   3   STRUCTURAL MODEL                                                   
REMARK   4                                                                      
REMARK   4 2CB9 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY EBI  ON  4-JAN-2006.                
REMARK 100 THE EBI ID CODE IS EBI-26625.                                        
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-SEP-2003                        
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : BRUKER-NONIUS FR591                
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : OSMIC MIRRORS                      
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26374                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.80                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 24.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.0                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 7.8                                
REMARK 200  R MERGE                    (I) : 0.06                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 32.70                              
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) : 1.83                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.30                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 4.10                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1JMK                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.6                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M NH4 ACETATE; 0.1 M NA              
REMARK 280  CITRATE (PH 5.6); 22.5 % PEG 8000, 10 MG/ML PROTEIN                 
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   Y-X,-X,Z+2/3                                            
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,Y-X,Z+5/6                                             
REMARK 290       6555   X-Y,X,Z+1/6                                             
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       32.11100            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       64.22200            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       48.16650            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       80.27750            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       16.05550            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF   1 CHAIN(S). SEE REMARK 350 FOR                   
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 300                                                                      
REMARK 300 QUATERNARY STRUCTURE FOR THIS ENTRY: MONOMERIC                       
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
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 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     MET A     0                                                      
REMARK 465     ALA A     1                                                      
REMARK 465     ARG A     2                                                      
REMARK 465     SER A     3                                                      
REMARK 465     GLN A     4                                                      
REMARK 465     LEU A     5                                                      
REMARK 465     THR A   123                                                      
REMARK 465     GLU A   124                                                      
REMARK 465     ASN A   125                                                      
REMARK 465     ASP A   126                                                      
REMARK 465     ASP A   127                                                      
REMARK 465     SER A   128                                                      
REMARK 465     ALA A   129                                                      
REMARK 465     ASN A   225                                                      
REMARK 465     SER A   226                                                      
REMARK 465     ASP A   227                                                      
REMARK 465     GLN A   228                                                      
REMARK 465     LYS A   229                                                      
REMARK 465     VAL A   230                                                      
REMARK 465     LEU A   231                                                      
REMARK 465     PRO A   232                                                      
REMARK 465     ASN A   233                                                      
REMARK 465     LYS A   234                                                      
REMARK 465     HIS A   235                                                      
REMARK 465     GLY A   236                                                      
REMARK 465     SER A   237                                                      
REMARK 465     HIS A   238                                                      
REMARK 465     HIS A   239                                                      
REMARK 465     HIS A   240                                                      
REMARK 465     HIS A   241                                                      
REMARK 465     HIS A   242                                                      
REMARK 465     HIS A   243                                                      
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     TYR A 131    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OE1  GLU A    63     O    HOH Z   127               2.14           
REMARK 500   O    ALA A   130     O    HOH Z   229               2.00           
REMARK 500   C    ALA A   131     O    HOH Z   229               2.14           
REMARK 500   O    ALA A   131     O    HOH Z   231               2.15           
REMARK 500   NE   ARG A   159     O    HOH Z   267               1.81           
REMARK 500   CZ   ARG A   159     O    HOH Z   267               2.09           
REMARK 500   NH1  ARG A   159     O    HOH Z   268               2.16           
REMARK 500   NH2  ARG A   159     O    HOH Z   267               2.13           
REMARK 500   O    GLY A   207     O    HOH Z   330               2.17           
REMARK 500   O    HOH Z     1     O    HOH Z     4               2.14           
REMARK 500   O    HOH Z    73     O    HOH Z   209               2.14           
REMARK 500   O    HOH Z    77     O    HOH Z   186               2.14           
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH Z    30     O    HOH Z   187     6655      1.89           
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES ARE GIVEN CHAIN IDENTIFIERS TO                 
REMARK 525 INDICATE THE PROTEIN CHAIN TO WHICH THEY ARE MOST CLOSELY            
REMARK 525 ASSOCIATED WITH:                                                     
REMARK 525   PROTEIN CHAIN  SOLVENT CHAIN                                       
REMARK 525     A              Z                                                 
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 ACETIC ACID (ACY): ACETATE IS H-BONDED TO ACTIVE SITE                
REMARK 600  RESIDUE SER A84                                                     
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 SITE_DESCRIPTION: ACY BINDING SITE FOR CHAIN A                       
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2CBG   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE PMSF-INHIBITED                             
REMARK 900  THIOESTERASE DOMAIN OF THE FENGYCIN                                 
REMARK 900  BIOSYNTHESIS CLUSTER                                                
DBREF  2CB9 A    0     3  PDB    2CB9     2CB9             0      3             
DBREF  2CB9 A    4   235  UNP    Q45563   Q45563_BACSU  1043   1274             
DBREF  2CB9 A  236   243  PDB    2CB9     2CB9           236    243             
SEQRES   1 A  244  MET ALA ARG SER GLN LEU SER ALA ALA GLY GLU GLN HIS          
SEQRES   2 A  244  VAL ILE GLN LEU ASN GLN GLN GLY GLY LYS ASN LEU PHE          
SEQRES   3 A  244  CYS PHE PRO PRO ILE SER GLY PHE GLY ILE TYR PHE LYS          
SEQRES   4 A  244  ASP LEU ALA LEU GLN LEU ASN HIS LYS ALA ALA VAL TYR          
SEQRES   5 A  244  GLY PHE HIS PHE ILE GLU GLU ASP SER ARG ILE GLU GLN          
SEQRES   6 A  244  TYR VAL SER ARG ILE THR GLU ILE GLN PRO GLU GLY PRO          
SEQRES   7 A  244  TYR VAL LEU LEU GLY TYR SER ALA GLY GLY ASN LEU ALA          
SEQRES   8 A  244  PHE GLU VAL VAL GLN ALA MET GLU GLN LYS GLY LEU GLU          
SEQRES   9 A  244  VAL SER ASP PHE ILE ILE VAL ASP ALA TYR LYS LYS ASP          
SEQRES  10 A  244  GLN SER ILE THR ALA ASP THR GLU ASN ASP ASP SER ALA          
SEQRES  11 A  244  ALA TYR LEU PRO GLU ALA VAL ARG GLU THR VAL MET GLN          
SEQRES  12 A  244  LYS LYS ARG CYS TYR GLN GLU TYR TRP ALA GLN LEU ILE          
SEQRES  13 A  244  ASN GLU GLY ARG ILE LYS SER ASN ILE HIS PHE ILE GLU          
SEQRES  14 A  244  ALA GLY ILE GLN THR GLU THR SER GLY ALA MET VAL LEU          
SEQRES  15 A  244  GLN LYS TRP GLN ASP ALA ALA GLU GLU GLY TYR ALA GLU          
SEQRES  16 A  244  TYR THR GLY TYR GLY ALA HIS LYS ASP MET LEU GLU GLY          
SEQRES  17 A  244  GLU PHE ALA GLU LYS ASN ALA ASN ILE ILE LEU ASN ILE          
SEQRES  18 A  244  LEU ASP LYS ILE ASN SER ASP GLN LYS VAL LEU PRO ASN          
SEQRES  19 A  244  LYS HIS GLY SER HIS HIS HIS HIS HIS HIS                      
HET    ACY  A1225       4                                                       
HETNAM     ACY ACETIC ACID                                                      
FORMUL   2  ACY    C2 H4 O2                                                     
FORMUL   3  HOH   *353(H2 O1)                                                   
HELIX    1   1 PHE A   33  TYR A   36  5                                   4    
HELIX    2   2 PHE A   37  LEU A   44  1                                   8    
HELIX    3   3 SER A   60  GLN A   73  1                                  14    
HELIX    4   4 SER A   84  LYS A  100  1                                  17    
HELIX    5   5 PRO A  133  MET A  141  1                                   9    
HELIX    6   6 MET A  141  LEU A  154  1                                  14    
HELIX    7   7 SER A  176  LEU A  181  1                                   6    
HELIX    8   8 TRP A  184  ALA A  187  5                                   4    
HELIX    9   9 HIS A  201  MET A  204  5                                   4    
HELIX   10  10 GLU A  206  LYS A  223  1                                  18    
SHEET    1  AA 7 VAL A  13  GLN A  15  0                                        
SHEET    2  AA 7 ALA A  49  PHE A  53 -1  O  GLY A  52   N  ILE A  14           
SHEET    3  AA 7 ASN A  23  PHE A  27  1  O  LEU A  24   N  TYR A  51           
SHEET    4  AA 7 TYR A  78  TYR A  83  1  O  VAL A  79   N  PHE A  25           
SHEET    5  AA 7 VAL A 104  VAL A 110  1  N  SER A 105   O  TYR A  78           
SHEET    6  AA 7 ASN A 163  GLU A 168  1  O  ASN A 163   N  PHE A 107           
SHEET    7  AA 7 TYR A 192  THR A 196  1  O  ALA A 193   N  PHE A 166           
CISPEP   1 GLY A   76    PRO A   77          0         0.14                     
SITE     1 AC1  9 PRO A  29  TYR A  83  SER A  84  HIS A 201                    
SITE     2 AC1  9 HOH Z 349  HOH Z 350  HOH Z 351  HOH Z 352                    
SITE     3 AC1  9 HOH Z 353                                                     
CRYST1   72.354   72.354   96.333  90.00  90.00 120.00 P 61          6          
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      0.013821  0.007980  0.000000        0.00000                         
SCALE2      0.000000  0.015959  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010381        0.00000                         
TER    1676      ILE A 224                                                      
MASTER      330    0    1   10    7    0    3    6 2032    1    4   19          
END                                                                             

Send your questions or comments to :
Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
For technical information about these pages see:
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