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LongText Report for: 4NMW-pdb

Name Class
4NMW-pdb
HEADER    HYDROLASE                               15-NOV-13   4NMW              
TITLE     CRYSTAL STRUCTURE OF CARBOXYLESTERASE BIOH FROM SALMONELLA ENTERICA   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PIMELYL-[ACYL-CARRIER PROTEIN] METHYL ESTER ESTERASE;      
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: BIOTIN SYNTHESIS PROTEIN BIOH, CARBOXYLESTERASE BIOH;       
COMPND   5 EC: 3.1.1.85;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SEROVAR     
SOURCE   3 TYPHIMURIUM;                                                         
SOURCE   4 ORGANISM_TAXID: 99287;                                               
SOURCE   5 STRAIN: LT2;                                                         
SOURCE   6 GENE: BIOH, STM3509;                                                 
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) BOLD;                            
SOURCE  10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PMCSG53                                   
KEYWDS    STRUCTURAL GENOMICS, NIAID, NATIONAL INSTITUTE OF ALLERGY AND         
KEYWDS   2 INFECTIOUS DISEASES, CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS    
KEYWDS   3 DISEASES, CSGID, ALPHA-BETA STRUCTURE, ALPHA-BETA-ALPHA SANDWICH,    
KEYWDS   4 HYDROLASE                                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.KIM,M.ZHOU,S.GRIMSHAW,W.F.ANDERSON,A.JOACHIMIAK,CENTER FOR          
AUTHOR   2 STRUCTURAL GENOMICS OF INFECTIOUS DISEASES (CSGID)                   
REVDAT   1   04-DEC-13 4NMW    0                                                
JRNL        AUTH   Y.KIM,M.ZHOU,S.GRIMSHAW,W.F.ANDERSON,A.JOACHIMIAK,           
JRNL        AUTH 2 CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES        
JRNL        AUTH 3 (CSGID)                                                      
JRNL        TITL   CRYSTAL STRUCTURE OF CARBOXYLESTERASE BIOH FROM SALMONELLA   
JRNL        TITL 2 ENTERICA                                                     
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.4_1496)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MLHL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 26.96                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 42118                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.143                           
REMARK   3   R VALUE            (WORKING SET) : 0.141                           
REMARK   3   FREE R VALUE                     : 0.179                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.090                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2144                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 26.9677 -  3.6874    0.97     2918   167  0.1476 0.1692        
REMARK   3     2  3.6874 -  2.9279    1.00     2929   155  0.1475 0.1655        
REMARK   3     3  2.9279 -  2.5581    1.00     2916   167  0.1557 0.2057        
REMARK   3     4  2.5581 -  2.3244    1.00     2942   153  0.1430 0.1726        
REMARK   3     5  2.3244 -  2.1578    1.00     2894   175  0.1350 0.1584        
REMARK   3     6  2.1578 -  2.0307    1.00     2929   151  0.1326 0.1980        
REMARK   3     7  2.0307 -  1.9290    1.00     2902   170  0.1308 0.1991        
REMARK   3     8  1.9290 -  1.8451    1.00     2952   125  0.1315 0.1957        
REMARK   3     9  1.8451 -  1.7740    1.00     2922   148  0.1329 0.1969        
REMARK   3    10  1.7740 -  1.7128    0.99     2844   158  0.1311 0.1594        
REMARK   3    11  1.7128 -  1.6593    0.94     2733   155  0.1279 0.1721        
REMARK   3    12  1.6593 -  1.6119    0.86     2486   130  0.1292 0.1510        
REMARK   3    13  1.6119 -  1.5694    0.76     2217   111  0.1245 0.1942        
REMARK   3    14  1.5694 -  1.5311    0.65     1909    95  0.1311 0.2038        
REMARK   3    15  1.5311 -  1.4963    0.51     1481    84  0.1498 0.2118        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.130            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.210           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 12.55                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 12.55                          
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.009           2289                                  
REMARK   3   ANGLE     :  1.265           3150                                  
REMARK   3   CHIRALITY :  0.082            344                                  
REMARK   3   PLANARITY :  0.005            422                                  
REMARK   3   DIHEDRAL  : 14.584            848                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4NMW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-NOV-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB083402.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-OCT-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97924                            
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL MONOCHROMATOR       
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 45820                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
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     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.06200                            
REMARK 200   FOR THE DATA SET  : 11.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.53                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.10                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.34500                            
REMARK 200   FOR SHELL         : 2.540                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: HKL3000, SHELXS,MLPHARE,DM                            
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.83                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.50                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M MAGNESSIUM CHLORIDE, 0.1 M MES     
REMARK 280  PH 6.5, 10 %(W/V) PEG4000, VAPOR DIFFUSION, SITTING DROP,           
REMARK 280  TEMPERATURE 289K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       49.52950            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.10550            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       49.52950            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       27.10550            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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 504  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     SER A    -2                                                      
REMARK 465     ASN A    -1                                                      
REMARK 465     ALA A     0                                                      
REMARK 465     MSE A     1                                                      
REMARK 465     ASN A     2                                                      
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    GLU A  11       13.12   -143.26                                   
REMARK 500    LEU A  24     -157.73   -123.43                                   
REMARK 500    SER A  82     -118.64     56.06                                   
REMARK 500    ALA A 234     -127.78   -105.06                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A 302                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: CSGID-IDP01059   RELATED DB: TARGETTRACK                 
DBREF  4NMW A    1   256  UNP    Q8ZLI9   BIOH_SALTY       1    256             
SEQADV 4NMW SER A   -2  UNP  Q8ZLI9              EXPRESSION TAG                 
SEQADV 4NMW ASN A   -1  UNP  Q8ZLI9              EXPRESSION TAG                 
SEQADV 4NMW ALA A    0  UNP  Q8ZLI9              EXPRESSION TAG                 
SEQRES   1 A  259  SER ASN ALA MSE ASN ASP ILE TRP TRP GLN THR TYR GLY          
SEQRES   2 A  259  GLU GLY ASN CYS HIS LEU VAL LEU LEU HIS GLY TRP GLY          
SEQRES   3 A  259  LEU ASN ALA GLU VAL TRP HIS CYS ILE ARG GLU GLU LEU          
SEQRES   4 A  259  GLY SER HIS PHE THR LEU HIS LEU VAL ASP LEU PRO GLY          
SEQRES   5 A  259  TYR GLY ARG SER SER GLY PHE GLY ALA MSE THR LEU GLU          
SEQRES   6 A  259  GLU MSE THR ALA GLN VAL ALA LYS ASN ALA PRO ASP GLN          
SEQRES   7 A  259  ALA ILE TRP LEU GLY TRP SER LEU GLY GLY LEU VAL ALA          
SEQRES   8 A  259  SER GLN MSE ALA LEU THR HIS PRO GLU ARG VAL GLN ALA          
SEQRES   9 A  259  LEU VAL THR VAL ALA SER SER PRO CYS PHE SER ALA ARG          
SEQRES  10 A  259  GLU GLY TRP PRO GLY ILE LYS PRO GLU ILE LEU GLY GLY          
SEQRES  11 A  259  PHE GLN GLN GLN LEU SER ASP ASP PHE GLN ARG THR VAL          
SEQRES  12 A  259  GLU ARG PHE LEU ALA LEU GLN THR LEU GLY THR GLU THR          
SEQRES  13 A  259  ALA ARG GLN ASP ALA ARG THR LEU LYS SER VAL VAL LEU          
SEQRES  14 A  259  ALA GLN PRO MSE PRO ASP VAL GLU VAL LEU ASN GLY GLY          
SEQRES  15 A  259  LEU GLU ILE LEU LYS THR VAL ASP LEU ARG GLU ALA LEU          
SEQRES  16 A  259  LYS ASN VAL ASN MSE PRO PHE LEU ARG LEU TYR GLY TYR          
SEQRES  17 A  259  LEU ASP GLY LEU VAL PRO ARG LYS ILE VAL PRO LEU LEU          
SEQRES  18 A  259  ASP THR LEU TRP PRO HIS SER THR SER GLN ILE MSE ALA          
SEQRES  19 A  259  LYS ALA ALA HIS ALA PRO PHE ILE SER HIS PRO ALA ALA          
SEQRES  20 A  259  PHE CYS GLN ALA LEU MSE THR LEU LYS SER SER LEU              
MODRES 4NMW MSE A   59  MET  SELENOMETHIONINE                                   
MODRES 4NMW MSE A   64  MET  SELENOMETHIONINE                                   
MODRES 4NMW MSE A   91  MET  SELENOMETHIONINE                                   
MODRES 4NMW MSE A  170  MET  SELENOMETHIONINE                                   
MODRES 4NMW MSE A  197  MET  SELENOMETHIONINE                                   
MODRES 4NMW MSE A  230  MET  SELENOMETHIONINE                                   
MODRES 4NMW MSE A  250  MET  SELENOMETHIONINE                                   
HET    MSE  A  59       8                                                       
HET    MSE  A  64       8                                                       
HET    MSE  A  91       8                                                       
HET    MSE  A 170       8                                                       
HET    MSE  A 197      16                                                       
HET    MSE  A 230      16                                                       
HET    MSE  A 250      16                                                       
HET     CL  A 301       1                                                       
HET    PEG  A 302       7                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM      CL CHLORIDE ION                                                     
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
FORMUL   1  MSE    7(C5 H11 N O2 SE)                                            
FORMUL   2   CL    CL 1-                                                        
FORMUL   3  PEG    C4 H10 O3                                                    
FORMUL   4  HOH   *299(H2 O)                                                    
HELIX    1   1 ASN A   25  CYS A   31  5                                   7    
HELIX    2   2 ILE A   32  SER A   38  1                                   7    
HELIX    3   3 THR A   60  LYS A   70  1                                  11    
HELIX    4   4 SER A   82  HIS A   95  1                                  14    
HELIX    5   5 LYS A  121  SER A  133  1                                  13    
HELIX    6   6 ASP A  135  LEU A  146  1                                  12    
HELIX    7   7 THR A  153  ALA A  167  1                                  15    
HELIX    8   8 ASP A  172  VAL A  186  1                                  15    
HELIX    9   9 GLU A  190  VAL A  195  5                                   6    
HELIX   10  10 LYS A  213  TRP A  222  1                                  10    
HELIX   11  11 ALA A  236  HIS A  241  1                                   6    
HELIX   12  12 HIS A  241  SER A  255  1                                  15    
SHEET    1   A 7 TRP A   6  TYR A   9  0                                        
SHEET    2   A 7 THR A  41  VAL A  45 -1  O  LEU A  42   N  TYR A   9           
SHEET    3   A 7 HIS A  15  LEU A  19  1  N  LEU A  16   O  HIS A  43           
SHEET    4   A 7 ALA A  76  TRP A  81  1  O  ILE A  77   N  VAL A  17           
SHEET    5   A 7 VAL A  99  VAL A 105  1  O  VAL A 103   N  TRP A  78           
SHEET    6   A 7 PHE A 199  GLY A 204  1  O  LEU A 202   N  THR A 104           
SHEET    7   A 7 THR A 226  MSE A 230  1  O  MSE A 230   N  TYR A 203           
LINK         C   ALA A  58                 N   MSE A  59     1555   1555  1.33  
LINK         C   MSE A  59                 N   THR A  60     1555   1555  1.32  
LINK         C  AGLU A  63                 N   MSE A  64     1555   1555  1.32  
LINK         C  BGLU A  63                 N   MSE A  64     1555   1555  1.33  
LINK         C   MSE A  64                 N   THR A  65     1555   1555  1.32  
LINK         C   GLN A  90                 N   MSE A  91     1555   1555  1.32  
LINK         C   MSE A  91                 N   ALA A  92     1555   1555  1.33  
LINK         C   PRO A 169                 N   MSE A 170     1555   1555  1.32  
LINK         C   MSE A 170                 N   PRO A 171     1555   1555  1.33  
LINK         C  AASN A 196                 N  AMSE A 197     1555   1555  1.33  
LINK         C  BASN A 196                 N  BMSE A 197     1555   1555  1.33  
LINK         C  AMSE A 197                 N   PRO A 198     1555   1555  1.34  
LINK         C  BMSE A 197                 N   PRO A 198     1555   1555  1.35  
LINK         C   ILE A 229                 N  AMSE A 230     1555   1555  1.33  
LINK         C   ILE A 229                 N  BMSE A 230     1555   1555  1.32  
LINK         C  AMSE A 230                 N   ALA A 231     1555   1555  1.33  
LINK         C  BMSE A 230                 N   ALA A 231     1555   1555  1.33  
LINK         C   LEU A 249                 N  AMSE A 250     1555   1555  1.34  
LINK         C   LEU A 249                 N  BMSE A 250     1555   1555  1.33  
LINK         C  AMSE A 250                 N   THR A 251     1555   1555  1.33  
LINK         C  BMSE A 250                 N   THR A 251     1555   1555  1.33  
SITE     1 AC1  3 TRP A  22  SER A  82  LEU A  83                               
SITE     1 AC2  8 GLU A  63  GLN A  67  LYS A  70  HIS A  95                    
SITE     2 AC2  8 PRO A  96  GLU A  97  ARG A  98  HOH A 458                    
CRYST1   99.059   54.211   66.769  90.00 126.13  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.010095  0.000000  0.007370        0.00000                         
SCALE2      0.000000  0.018446  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.018544        0.00000                         
TER    2208      LEU A 256                                                      
MASTER      258    0    9   12    7    0    3    6 2281    1  103   20          
END                                                                             

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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.
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