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Database: PDB
Entry: 1D5N
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END                                                                             
HEADER    OXIDOREDUCTASE                          08-JUL-97   1SJS              
TITLE     ACCESS TO PHOSPHORYLATION IN ISOCITRATE DEHYDROGENASE MAY OCCUR BY    
TITLE    2 DOMAIN SHIFTING                                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ISOCITRATE DEHYDROGENASE;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 1.1.1.42;                                                        
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 562                                                  
KEYWDS    I OXIDOREDUCTASE, NAD(A) - CHOH(D), PHOSPHORYLATION, OXIDOREDUCTASE   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.FINER-MOORE,R.M.STROUD                                              
REVDAT   4   13-JUL-11 1SJS    1       VERSN                                    
REVDAT   3   24-FEB-09 1SJS    1       VERSN                                    
REVDAT   2   01-APR-03 1SJS    1       JRNL                                     
REVDAT   1   03-DEC-97 1SJS    0                                                
JRNL        AUTH   J.FINER-MOORE,S.E.TSUTAKAWA,D.R.CHERBAVAZ,D.C.LAPORTE,       
JRNL        AUTH 2 D.E.KOSHLAND JR.,R.M.STROUD                                  
JRNL        TITL   ACCESS TO PHOSPHORYLATION IN ISOCITRATE DEHYDROGENASE MAY    
JRNL        TITL 2 OCCUR BY DOMAIN SHIFTING.                                    
JRNL        REF    BIOCHEMISTRY                  V.  36 13890 1997              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9374867                                                      
JRNL        DOI    10.1021/BI9711691                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   J.H.HURLEY,A.M.DEAN,P.E.THORSNESS,D.E.KOSHLAND JUNIOR,       
REMARK   1  AUTH 2 R.M.STROUD                                                   
REMARK   1  TITL   REGULATION OF ISOCITRATE DEHYDROGENASE BY PHOSPHORYLATION    
REMARK   1  TITL 2 INVOLVES NO LONG-RANGE CONFORMATIONAL CHANGE IN THE FREE     
REMARK   1  TITL 3 ENZYME                                                       
REMARK   1  REF    J.BIOL.CHEM.                  V. 265  3599 1990              
REMARK   1  REFN                   ISSN 0021-9258                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   J.H.HURLEY,A.M.DEAN,J.L.SOHL,D.E.KOSHLAND JUNIOR,R.M.STROUD  
REMARK   1  TITL   REGULATION OF AN ENZYME BY PHOSPHORYLATION AT THE ACTIVE     
REMARK   1  TITL 2 SITE                                                         
REMARK   1  REF    SCIENCE                       V. 249  1012 1990              
REMARK   1  REFN                   ISSN 0036-8075                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   J.H.HURLEY,P.E.THORSNESS,V.RAMALINGAM,N.H.HELMERS,           
REMARK   1  AUTH 2 D.E.KOSHLAND JUNIOR,R.M.STROUD                               
REMARK   1  TITL   STRUCTURE OF A BACTERIAL ENZYME REGULATED BY                 
REMARK   1  TITL 2 PHOSPHORYLATION, ISOCITRATE DEHYDROGENASE                    
REMARK   1  REF    PROC.NATL.ACAD.SCI.USA        V.  86  8635 1989              
REMARK   1  REFN                   ISSN 0027-8424                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.42 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR                                               
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.42                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 7.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 69.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 11721                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.181                           
REMARK   3   FREE R VALUE                     : 0.230                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
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            : 3179                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 90                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.00                          
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) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.25                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 23.20                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.20                            
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  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  : PARHCSDX.PRO                                   
REMARK   3  PARAMETER FILE  2  : PARAM11.DNA                                    
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : TOPHCSDX.PRO                                   
REMARK   3  TOPOLOGY FILE  2   : TOPH11.DNA                                     
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS:                                           
REMARK   3  CHARMM FORCE FIELD                                                  
REMARK   3                                                                      
REMARK   3  THR 104 - ARG 112 ARE POORLY DEFINED IN ELECTRON DENSITY            
REMARK   3  MAPS.                                                               
REMARK   4                                                                      
REMARK   4 1SJS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : OCT-94                             
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : 7.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : NULL                               
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.08                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE AREA DETECTOR          
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13757                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.420                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 69.0                               
REMARK 200  DATA REDUNDANCY                : 2.700                              
REMARK 200  R MERGE                    (I) : 0.07500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: X-PLOR                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.42                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.4                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.05000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       46.05000            
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        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       62.25000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       38.75000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       62.25000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       38.75000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       46.05000            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       62.25000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       38.75000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       46.05000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       62.25000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       38.75000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA,PQS                                              
REMARK 350 TOTAL BURIED SURFACE AREA: 5970 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 32560 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -44.0 KCAL/MOL                        
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      124.50000            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       46.05000            
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 550  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 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A   2    CG   CD   OE1  OE2                                  
REMARK 470     GLN A  10    CG   CD   OE1  NE2                                  
REMARK 470     GLN A  17    CG   CD   OE1  NE2                                  
REMARK 470     ASN A  18    CG   OD1                                            
REMARK 470     ASP A  81    CG   OD1  OD2                                       
REMARK 470     LYS A 267    CG   CD   CE   NZ                                   
REMARK 470     LYS A 344    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   NZ   LYS A    62     OE2  GLU A   192     5455     2.04            
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    GLN A  80      -63.54   -144.59                                   
REMARK 500    ARG A  96      -55.94     66.25                                   
REMARK 500    PRO A 106       82.25    -69.12                                   
REMARK 500    SER A 113      104.05     33.97                                   
REMARK 500    ASP A 148       80.71   -162.56                                   
REMARK 500    GLU A 157     -154.64   -130.46                                   
REMARK 500    ASP A 158     -179.51     75.85                                   
REMARK 500    ASP A 168       -4.51     80.47                                   
REMARK 500    LYS A 230       52.71   -116.37                                   
REMARK 500    THR A 237      -70.66   -127.46                                   
REMARK 500    ASP A 297     -101.92   -143.58                                   
REMARK 500    ASN A 303      -70.29    -39.60                                   
REMARK 500    ALA A 342       64.50     39.64                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: POS                                                 
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: SITE OF REGULATORY PHOSPHORYLATION.                
DBREF  1SJS A    1   416  UNP    P08200   IDH_ECOLI        1    416             
SEQRES   1 A  416  MET GLU SER LYS VAL VAL VAL PRO ALA GLN GLY LYS LYS          
SEQRES   2 A  416  ILE THR LEU GLN ASN GLY LYS LEU ASN VAL PRO GLU ASN          
SEQRES   3 A  416  PRO ILE ILE PRO TYR ILE GLU GLY ASP GLY ILE GLY VAL          
SEQRES   4 A  416  ASP VAL THR PRO ALA MET LEU LYS VAL VAL ASP ALA ALA          
SEQRES   5 A  416  VAL GLU LYS ALA TYR LYS GLY GLU ARG LYS ILE SER TRP          
SEQRES   6 A  416  MET GLU ILE TYR THR GLY GLU LYS SER THR GLN VAL TYR          
SEQRES   7 A  416  GLY GLN ASP VAL TRP LEU PRO ALA GLU THR LEU ASP LEU          
SEQRES   8 A  416  ILE ARG GLU TYR ARG VAL ALA ILE LYS GLY PRO LEU THR          
SEQRES   9 A  416  THR PRO VAL GLY GLY GLY ILE ARG SER LEU ASN VAL ALA          
SEQRES  10 A  416  LEU ARG GLN GLU LEU ASP LEU TYR ILE CYS LEU ARG PRO          
SEQRES  11 A  416  VAL ARG TYR TYR GLN GLY THR PRO SER PRO VAL LYS HIS          
SEQRES  12 A  416  PRO GLU LEU THR ASP MET VAL ILE PHE ARG GLU ASN SER          
SEQRES  13 A  416  GLU ASP ILE TYR ALA GLY ILE GLU TRP LYS ALA ASP SER          
SEQRES  14 A  416  ALA ASP ALA GLU LYS VAL ILE LYS PHE LEU ARG GLU GLU          
SEQRES  15 A  416  MET GLY VAL LYS LYS ILE ARG PHE PRO GLU HIS CYS GLY          
SEQRES  16 A  416  ILE GLY ILE LYS PRO CYS SER GLU GLU GLY THR LYS ARG          
SEQRES  17 A  416  LEU VAL ARG ALA ALA ILE GLU TYR ALA ILE ALA ASN ASP          
SEQRES  18 A  416  ARG ASP SER VAL THR LEU VAL HIS LYS GLY ASN ILE MET          
SEQRES  19 A  416  LYS PHE THR GLU GLY ALA PHE LYS ASP TRP GLY TYR GLN          
SEQRES  20 A  416  LEU ALA ARG GLU GLU PHE GLY GLY GLU LEU ILE ASP GLY          
SEQRES  21 A  416  GLY PRO TRP LEU LYS VAL LYS ASN PRO ASN THR GLY LYS          
SEQRES  22 A  416  GLU ILE VAL ILE LYS ASP VAL ILE ALA ASP ALA PHE LEU          
SEQRES  23 A  416  GLN GLN ILE LEU LEU ARG PRO ALA GLU TYR ASP VAL ILE          
SEQRES  24 A  416  ALA CYS MET ASN LEU ASN GLY ASP TYR ILE SER ASP ALA          
SEQRES  25 A  416  LEU ALA ALA GLN VAL GLY GLY ILE GLY ILE ALA PRO GLY          
SEQRES  26 A  416  ALA ASN ILE GLY ASP GLU CYS ALA LEU PHE GLU ALA THR          
SEQRES  27 A  416  HIS GLY THR ALA PRO LYS TYR ALA GLY GLN ASP LYS VAL          
SEQRES  28 A  416  ASN PRO GLY SER ILE ILE LEU SER ALA GLU MET MET LEU          
SEQRES  29 A  416  ARG HIS MET GLY TRP THR GLU ALA ALA ASP LEU ILE VAL          
SEQRES  30 A  416  LYS GLY MET GLU GLY ALA ILE ASN ALA LYS THR VAL THR          
SEQRES  31 A  416  TYR ASP PHE GLU ARG LEU MET ASP GLY ALA LYS LEU LEU          
SEQRES  32 A  416  LYS CYS SER GLU PHE GLY ASP ALA ILE ILE GLU ASN MET          
FORMUL   2  HOH   *90(H2 O)                                                     
HELIX    1   1 GLY A   36  TYR A   57  5                                  22    
HELIX    2   2 GLU A   72  TYR A   78  1                                   7    
HELIX    3   3 ALA A   86  TYR A   95  1                                  10    
HELIX    4   4 LEU A  114  GLU A  121  1                                   8    
HELIX    5   5 PRO A  144  LEU A  146  5                                   3    
HELIX    6   6 ILE A  159  ALA A  161  5                                   3    
HELIX    7   7 ALA A  170  GLU A  181  1                                  12    
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