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Database: PDB
Entry: 1I30
LinkDB: 1I30
Original site: 1I30 
HEADER    OXIDOREDUCTASE                          12-FEB-01   1I30              
TITLE     E. COLI ENOYL REDUCTASE +NAD+SB385826                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH];             
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: ENOYL-ACP REDUCTASE;                                        
COMPND   5 EC: 1.3.1.9;                                                         
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 562;                                                 
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    ENOYL REDUCTASE, ACP, ANTIBIOTIC, OXIDOREDUCTASE                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.A.SEEFELD,W.H.MILLER,D.J.PAYNE,C.A.JANSON,X.QIU                     
REVDAT   3   13-JUL-11 1I30    1       VERSN                                    
REVDAT   2   24-FEB-09 1I30    1       VERSN                                    
REVDAT   1   12-FEB-02 1I30    0                                                
JRNL        AUTH   M.A.SEEFELD,W.H.MILLER,K.A.NEWLANDER,W.J.BURGESS,D.J.PAYNE,  
JRNL        AUTH 2 S.F.RITTENHOUSE,T.D.MOORE,W.E.DEWOLF,P.M.KELLER,X.QIU,       
JRNL        AUTH 3 C.A.JANSON,K.VAIDYA,A.P.FOSBERRY,M.G.SMYTH,D.D.JAWORSKI,     
JRNL        AUTH 4 C.SLATER-RADOSTI,W.F.HUFFMAN                                 
JRNL        TITL   INHIBITORS OF BACTERIAL ENOYL ACYL CARRIER PROTEIN REDUCTASE 
JRNL        TITL 2 (FABI): 2,9-DISUBSTITUTED                                    
JRNL        TITL 3 1,2,3,4-TETRAHYDROPYRIDO[3,4-B]INDOLES AS POTENTIAL          
JRNL        TITL 4 ANTIBACTERIAL AGENTS.                                        
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  11  2241 2001              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   11527706                                                     
JRNL        DOI    10.1016/S0960-894X(01)00404-8                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 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 : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 6.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 18929                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : 5%                              
REMARK   3   R VALUE            (WORKING SET) : 0.209                           
REMARK   3   FREE R VALUE                     : 0.277                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 925                             
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            : 3676                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 108                                     
REMARK   3   SOLVENT ATOMS            : 337                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
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) : 0.011                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.60                            
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) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
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  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1I30 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-FEB-01.                  
REMARK 100 THE RCSB ID CODE IS RCSB012839.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JUN-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
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   : 23223                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 82.0                               
REMARK 200  DATA REDUNDANCY                : 6.000                              
REMARK 200  R MERGE                    (I) : 0.05100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.38                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 60.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.07300                            
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   (%): 53.81                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.66                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 2 2                         
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   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+5/6                                            
REMARK 290       6555   X-Y,X,Z+1/6                                             
REMARK 290       7555   Y,X,-Z+1/3                                              
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z+2/3                                          
REMARK 290      10555   -Y,-X,-Z+5/6                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-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      108.61000            
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      217.22000            
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      162.91500            
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      271.52500            
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       54.30500            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000      108.61000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000      217.22000            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000      271.52500            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000      162.91500            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       54.30500            
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: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA,PQS                                              
REMARK 350 TOTAL BURIED SURFACE AREA: 20570 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 29970 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -123.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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  0.500000 -0.866025  0.000000       39.74500            
REMARK 350   BIOMT2   2 -0.866025 -0.500000  0.000000       68.84036            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      271.52500            
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 A1681  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH B1553  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     MET A     1                                                      
REMARK 465     LEU A   195                                                      
REMARK 465     ALA A   196                                                      
REMARK 465     ALA A   197                                                      
REMARK 465     SER A   198                                                      
REMARK 465     GLY A   199                                                      
REMARK 465     ILE A   200                                                      
REMARK 465     LYS A   201                                                      
REMARK 465     ASP A   202                                                      
REMARK 465     GLU A   258                                                      
REMARK 465     LEU A   259                                                      
REMARK 465     GLU A   260                                                      
REMARK 465     LEU A   261                                                      
REMARK 465     LYS A   262                                                      
REMARK 465     MET B  1001                                                      
REMARK 465     LEU B  1195                                                      
REMARK 465     ALA B  1196                                                      
REMARK 465     ALA B  1197                                                      
REMARK 465     SER B  1198                                                      
REMARK 465     GLY B  1199                                                      
REMARK 465     ILE B  1200                                                      
REMARK 465     LYS B  1201                                                      
REMARK 465     ASP B  1202                                                      
REMARK 465     GLU B  1258                                                      
REMARK 465     LEU B  1259                                                      
REMARK 465     GLU B  1260                                                      
REMARK 465     LEU B  1261                                                      
REMARK 465     LYS B  1262                                                      
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     ARG A 204    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 205    CG   CD   CE   NZ                                   
REMARK 470     ARG B1204    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS B1205    CG   CD   CE   NZ                                   
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 B  1562     O    HOH B  1562    10665     1.65            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PRO B1137   C   -  N   -  CA  ANGL. DEV. = -10.4 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    LYS A  43      -17.89    -48.49                                   
REMARK 500    LYS A  45      -92.08    -49.25                                   
REMARK 500    LEU A 100       47.90    -98.60                                   
REMARK 500    ASN A 155      -26.98     70.64                                   
REMARK 500    ASN A 157     -122.86     38.26                                   
REMARK 500    ARG A 218      148.79   -173.13                                   
REMARK 500    SER A 237       31.96    -99.04                                   
REMARK 500    VAL B1065       -4.49    -56.21                                   
REMARK 500    PHE B1094      139.30   -170.44                                   
REMARK 500    LEU B1100       35.67    -95.92                                   
REMARK 500    ASN B1155      -18.37     67.38                                   
REMARK 500    ASN B1157     -127.29     33.83                                   
REMARK 500    ARG B1193       84.89    -66.55                                   
REMARK 500    VAL B1247       65.91   -115.35                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A1566        DISTANCE =  6.00 ANGSTROMS                       
REMARK 525    HOH A1581        DISTANCE =  5.05 ANGSTROMS                       
REMARK 525    HOH A1617        DISTANCE =  6.80 ANGSTROMS                       
REMARK 525    HOH A1667        DISTANCE =  5.26 ANGSTROMS                       
REMARK 525    HOH A1678        DISTANCE =  5.47 ANGSTROMS                       
REMARK 525    HOH A1685        DISTANCE =  5.58 ANGSTROMS                       
REMARK 525    HOH A1734        DISTANCE =  5.10 ANGSTROMS                       
REMARK 525    HOH B1481        DISTANCE =  6.79 ANGSTROMS                       
REMARK 525    HOH B1514        DISTANCE =  5.99 ANGSTROMS                       
REMARK 525    HOH B1572        DISTANCE =  5.07 ANGSTROMS                       
REMARK 525    HOH B1589        DISTANCE =  5.67 ANGSTROMS                       
REMARK 525    HOH B1613        DISTANCE =  5.69 ANGSTROMS                       
REMARK 525    HOH B1652        DISTANCE =  5.30 ANGSTROMS                       
REMARK 525    HOH B1655        DISTANCE =  5.20 ANGSTROMS                       
REMARK 525    HOH B1670        DISTANCE =  6.23 ANGSTROMS                       
REMARK 525    HOH B1676        DISTANCE =  6.19 ANGSTROMS                       
REMARK 525    HOH B1719        DISTANCE =  5.98 ANGSTROMS                       
REMARK 525    HOH B1721        DISTANCE =  6.67 ANGSTROMS                       
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     826 A  302                                                       
REMARK 610     826 B 1302                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAD A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAD B 1301                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 826 A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 826 B 1302                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1C14   RELATED DB: PDB                                   
REMARK 900 1C14 IS CRYSTAL STRUCTURE OF E. COLI ENOYL REDUCTASE-NAD+-           
REMARK 900 TRICLOSAN COMPLEX                                                    
REMARK 900 RELATED ID: 1I2Z   RELATED DB: PDB                                   
REMARK 900 1I2Z IS E. COLI ENOYL REDUCTASE IN COMPLEX WITH NAD AND BRL          
REMARK 900 -12654                                                               
DBREF  1I30 A    1   262  UNP    P29132   FABI_ECOLI       0    261             
DBREF  1I30 B 1001  1262  UNP    P29132   FABI_ECOLI       0    261             
SEQRES   1 A  262  MET GLY PHE LEU SER GLY LYS ARG ILE LEU VAL THR GLY          
SEQRES   2 A  262  VAL ALA SER LYS LEU SER ILE ALA TYR GLY ILE ALA GLN          
SEQRES   3 A  262  ALA MET HIS ARG GLU GLY ALA GLU LEU ALA PHE THR TYR          
SEQRES   4 A  262  GLN ASN ASP LYS LEU LYS GLY ARG VAL GLU GLU PHE ALA          
SEQRES   5 A  262  ALA GLN LEU GLY SER ASP ILE VAL LEU GLN CYS ASP VAL          
SEQRES   6 A  262  ALA GLU ASP ALA SER ILE ASP THR MET PHE ALA GLU LEU          
SEQRES   7 A  262  GLY LYS VAL TRP PRO LYS PHE ASP GLY PHE VAL HIS SER          
SEQRES   8 A  262  ILE GLY PHE ALA PRO GLY ASP GLN LEU ASP GLY ASP TYR          
SEQRES   9 A  262  VAL ASN ALA VAL THR ARG GLU GLY PHE LYS ILE ALA HIS          
SEQRES  10 A  262  ASP ILE SER SER TYR SER PHE VAL ALA MET ALA LYS ALA          
SEQRES  11 A  262  CYS ARG SER MET LEU ASN PRO GLY SER ALA LEU LEU THR          
SEQRES  12 A  262  LEU SER TYR LEU GLY ALA GLU ARG ALA ILE PRO ASN TYR          
SEQRES  13 A  262  ASN VAL MET GLY LEU ALA LYS ALA SER LEU GLU ALA ASN          
SEQRES  14 A  262  VAL ARG TYR MET ALA ASN ALA MET GLY PRO GLU GLY VAL          
SEQRES  15 A  262  ARG VAL ASN ALA ILE SER ALA GLY PRO ILE ARG THR LEU          
SEQRES  16 A  262  ALA ALA SER GLY ILE LYS ASP PHE ARG LYS MET LEU ALA          
SEQRES  17 A  262  HIS CYS GLU ALA VAL THR PRO ILE ARG ARG THR VAL THR          
SEQRES  18 A  262  ILE GLU ASP VAL GLY ASN SER ALA ALA PHE LEU CYS SER          
SEQRES  19 A  262  ASP LEU SER ALA GLY ILE SER GLY GLU VAL VAL HIS VAL          
SEQRES  20 A  262  ASP GLY GLY PHE SER ILE ALA ALA MET ASN GLU LEU GLU          
SEQRES  21 A  262  LEU LYS                                                      
SEQRES   1 B  262  MET GLY PHE LEU SER GLY LYS ARG ILE LEU VAL THR GLY          
SEQRES   2 B  262  VAL ALA SER LYS LEU SER ILE ALA TYR GLY ILE ALA GLN          
SEQRES   3 B  262  ALA MET HIS ARG GLU GLY ALA GLU LEU ALA PHE THR TYR          
SEQRES   4 B  262  GLN ASN ASP LYS LEU LYS GLY ARG VAL GLU GLU PHE ALA          
SEQRES   5 B  262  ALA GLN LEU GLY SER ASP ILE VAL LEU GLN CYS ASP VAL          
SEQRES   6 B  262  ALA GLU ASP ALA SER ILE ASP THR MET PHE ALA GLU LEU          
SEQRES   7 B  262  GLY LYS VAL TRP PRO LYS PHE ASP GLY PHE VAL HIS SER          
SEQRES   8 B  262  ILE GLY PHE ALA PRO GLY ASP GLN LEU ASP GLY ASP TYR          
SEQRES   9 B  262  VAL ASN ALA VAL THR ARG GLU GLY PHE LYS ILE ALA HIS          
SEQRES  10 B  262  ASP ILE SER SER TYR SER PHE VAL ALA MET ALA LYS ALA          
SEQRES  11 B  262  CYS ARG SER MET LEU ASN PRO GLY SER ALA LEU LEU THR          
SEQRES  12 B  262  LEU SER TYR LEU GLY ALA GLU ARG ALA ILE PRO ASN TYR          
SEQRES  13 B  262  ASN VAL MET GLY LEU ALA LYS ALA SER LEU GLU ALA ASN          
SEQRES  14 B  262  VAL ARG TYR MET ALA ASN ALA MET GLY PRO GLU GLY VAL          
SEQRES  15 B  262  ARG VAL ASN ALA ILE SER ALA GLY PRO ILE ARG THR LEU          
SEQRES  16 B  262  ALA ALA SER GLY ILE LYS ASP PHE ARG LYS MET LEU ALA          
SEQRES  17 B  262  HIS CYS GLU ALA VAL THR PRO ILE ARG ARG THR VAL THR          
SEQRES  18 B  262  ILE GLU ASP VAL GLY ASN SER ALA ALA PHE LEU CYS SER          
SEQRES  19 B  262  ASP LEU SER ALA GLY ILE SER GLY GLU VAL VAL HIS VAL          
SEQRES  20 B  262  ASP GLY GLY PHE SER ILE ALA ALA MET ASN GLU LEU GLU          
SEQRES  21 B  262  LEU LYS                                                      
HET    NAD  A 301      44                                                       
HET    NAD  B1301      44                                                       
HET    826  A 302      10                                                       
HET    826  B1302      10                                                       
HETNAM     NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE                                
HETNAM     826 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-                     
HETNAM   2 826  HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE          
FORMUL   3  NAD    2(C21 H27 N7 O14 P2)                                         
FORMUL   5  826    2(C25 H22 N2 O3)                                             
FORMUL   7  HOH   *337(H2 O)                                                    
HELIX    1   1 SER A   19  GLU A   31  1                                  13    
HELIX    2   2 ASN A   41  LYS A   43  5                                   3    
HELIX    3   3 LEU A   44  LEU A   55  1                                  12    
HELIX    4   4 GLU A   67  TRP A   82  1                                  16    
HELIX    5   5 PRO A   96  ASP A  101  5                                   6    
HELIX    6   6 ASP A  103  VAL A  108  1                                   6    
HELIX    7   7 THR A  109  SER A  121  1                                  13    
HELIX    8   8 SER A  121  ARG A  132  1                                  12    
HELIX    9   9 TYR A  146  GLU A  150  5                                   5    
HELIX   10  10 ASN A  157  GLY A  178  1                                  22    
HELIX   11  11 PHE A  203  THR A  214  1                                  12    
HELIX   12  12 THR A  221  CYS A  233  1                                  13    
HELIX   13  13 SER A  234  ALA A  238  5                                   5    
HELIX   14  14 GLY A  250  ALA A  254  5                                   5    
HELIX   15  15 SER B 1019  GLU B 1031  1                                  13    
HELIX   16  16 LEU B 1044  LEU B 1055  1                                  12    
HELIX   17  17 GLU B 1067  GLY B 1079  1                                  13    
HELIX   18  18 PRO B 1096  ASP B 1101  5                                   6    
HELIX   19  19 ASP B 1103  VAL B 1108  1                                   6    
HELIX   20  20 THR B 1109  SER B 1121  1                                  13    
HELIX   21  21 SER B 1121  ARG B 1132  1                                  12    
HELIX   22  22 TYR B 1146  GLU B 1150  5                                   5    
HELIX   23  23 ASN B 1157  GLY B 1178  1                                  22    
HELIX   24  24 PHE B 1203  THR B 1214  1                                  12    
HELIX   25  25 THR B 1221  CYS B 1233  1                                  13    
HELIX   26  26 SER B 1234  ALA B 1238  5                                   5    
HELIX   27  27 GLY B 1250  ALA B 1254  5                                   5    
SHEET    1   A 7 VAL A  60  GLN A  62  0                                        
SHEET    2   A 7 GLU A  34  TYR A  39  1  O  PHE A  37   N  LEU A  61           
SHEET    3   A 7 ARG A   8  VAL A  11  1  N  ILE A   9   O  GLU A  34           
SHEET    4   A 7 PHE A  88  HIS A  90  1  N  VAL A  89   O  LEU A  10           
SHEET    5   A 7 SER A 139  SER A 145  1  O  LEU A 142   N  HIS A  90           
SHEET    6   A 7 VAL A 182  ALA A 189  1  O  ARG A 183   N  LEU A 141           
SHEET    7   A 7 VAL A 244  VAL A 247  1  O  VAL A 245   N  SER A 188           
SHEET    1   B 7 VAL B1060  GLN B1062  0                                        
SHEET    2   B 7 GLU B1034  TYR B1039  1  O  PHE B1037   N  LEU B1061           
SHEET    3   B 7 ARG B1008  VAL B1011  1  N  ILE B1009   O  GLU B1034           
SHEET    4   B 7 PHE B1085  HIS B1090  1  N  ASP B1086   O  ARG B1008           
SHEET    5   B 7 LEU B1135  SER B1145  1  N  ASN B1136   O  PHE B1085           
SHEET    6   B 7 VAL B1182  ALA B1189  1  O  ARG B1183   N  LEU B1141           
SHEET    7   B 7 VAL B1244  VAL B1247  1  O  VAL B1245   N  SER B1188           
SITE     1 AC1 20 GLY A  13  ALA A  15  SER A  19  ILE A  20                    
SITE     2 AC1 20 GLN A  40  CYS A  63  ASP A  64  VAL A  65                    
SITE     3 AC1 20 SER A  91  ILE A  92  LEU A 144  SER A 145                    
SITE     4 AC1 20 LYS A 163  ALA A 189  GLY A 190  PRO A 191                    
SITE     5 AC1 20 ILE A 192  THR A 194  826 A 302  HOH A1431                    
SITE     1 AC2 24 GLY B1013  ALA B1015  SER B1019  ILE B1020                    
SITE     2 AC2 24 GLN B1040  LEU B1044  CYS B1063  ASP B1064                    
SITE     3 AC2 24 VAL B1065  SER B1091  ILE B1092  GLY B1093                    
SITE     4 AC2 24 ILE B1119  LEU B1144  SER B1145  LYS B1163                    
SITE     5 AC2 24 ALA B1189  GLY B1190  PRO B1191  ILE B1192                    
SITE     6 AC2 24 THR B1194  826 B1302  HOH B1403  HOH B1410                    
SITE     1 AC3  5 TYR A 156  PRO A 191  PHE A 203  MET A 206                    
SITE     2 AC3  5 NAD A 301                                                     
SITE     1 AC4  5 TYR B1156  PRO B1191  PHE B1203  MET B1206                    
SITE     2 AC4  5 NAD B1301                                                     
CRYST1   79.490   79.490  325.830  90.00  90.00 120.00 P 61 2 2     24          
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      0.012580  0.007263  0.000000        0.00000                         
SCALE2      0.000000  0.014526  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.003069        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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