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LongText Report for: 4UHE-pdb

Name Class
4UHE-pdb
HEADER    HYDROLASE                               24-MAR-15   4UHE              
TITLE     STRUCTURAL STUDIES OF A THERMOPHILIC ESTERASE FROM                    
TITLE    2 THERMOGUTTA TERRIFONTIS (MALATE BOUND)                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ESTERASE;                                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.1.1.1;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PLANCTOMYCETES BACTERIUM R1;                    
SOURCE   3 ORGANISM_TAXID: 1331910;                                             
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   7 EXPRESSION_SYSTEM_VARIANT: ARCTICEXPRESS RIL;                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PLATE31                                    
KEYWDS    HYDROLASE, ALPHA BETA HYDROLASE                                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.SAYER,M.N.ISUPOV,E.BONCH-OSMOLOVSKAYA,J.A.LITTLECHILD               
REVDAT   1   10-JUN-15 4UHE    0                                                
JRNL        AUTH   C.SAYER,M.N.ISUPOV,E.BONCH-OSMOLOVSKAYA,J.A.LITTLECHILD      
JRNL        TITL   STRUCTURAL STUDIES OF A THERMOPHILIC ESTERASE FROM A NEW     
JRNL        TITL 2 PLANCTOMYCETES SPECIES, THERMOGUTTA TERRIFONTIS.             
JRNL        REF    FEBS J.                                    2015              
JRNL        REFN                   ESSN 1742-4658                               
JRNL        PMID   26011036                                                     
JRNL        DOI    10.1111/FEBS.13326                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.16 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0103                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,                      
REMARK   3                 STEINER,NICHOLLS,WINN,LONG,VAGIN                     
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.16                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 37.52                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.27                          
REMARK   3   NUMBER OF REFLECTIONS             : 81741                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.10854                         
REMARK   3   R VALUE            (WORKING SET) : 0.10679                         
REMARK   3   FREE R VALUE                     : 0.14224                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.9                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 4255                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.160                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.190                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 5754                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 95.05                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.208                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 298                          
REMARK   3   BIN FREE R VALUE                    : 0.240                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2465                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 21                                      
REMARK   3   SOLVENT ATOMS            : 462                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.146                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00                                                 
REMARK   3    B22 (A**2) : 0.00                                                 
REMARK   3    B33 (A**2) : -0.02                                                
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.029         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.032         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.022         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.101         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.986                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.979                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2589 ; 0.015 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  2610 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3587 ; 1.834 ; 1.999       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  6087 ; 1.072 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   379 ; 5.607 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   130 ;30.398 ;22.308       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   503 ;14.358 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    40 ;17.151 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   399 ; 0.106 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  3015 ; 0.009 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   595 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1214 ; 2.177 ; 2.909       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  1213 ; 1.810 ; 2.897       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1548 ; 2.506 ; 4.957       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1375 ; 4.018 ; 4.002       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  5198 ; 2.160 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):    21 ;41.582 ; 5.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  5538 ;13.480 ; 5.000       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   4                                                                      
REMARK   4 4UHE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 24-MAR-15.                  
REMARK 100 THE PDBE ID CODE IS EBI-63378.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
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               : DIAMOND                            
REMARK 200  BEAMLINE                       : I04                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9795                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 86054                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.16                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 37.52                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY                : 9.6                                
REMARK 200  R MERGE                    (I) : 0.09                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 12.20                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.16                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.19                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 9.6                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.96                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.20                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2XUA                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.4                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.06                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+1/3                                           
REMARK 290       6555   -X,-X+Y,-Z+2/3                                          
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      151.37333            
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       75.68667            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  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        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       75.68667            
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      151.37333            
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 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     GLU A   274                                                      
REMARK 465     ALA A   275                                                      
REMARK 465     GLY A   276                                                      
REMARK 465     HIS A   277                                                      
REMARK 465     HIS A   278                                                      
REMARK 465     HIS A   279                                                      
REMARK 465     HIS A   280                                                      
REMARK 465     HIS A   281                                                      
REMARK 465     HIS A   282                                                      
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     HIS A 272    CG   ND1  CD2  CE1  NE2                             
REMARK 470     THR A 273    OG1  CG2                                            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   CD B GLU A    15     O    HOH A  2042              2.01            
REMARK 500   OE2B GLU A    15     O    HOH A  2042              1.49            
REMARK 500   OE2B GLU A    21     O    HOH A  2048              1.98            
REMARK 500   CD B GLU A    47     O    HOH A  2103              1.62            
REMARK 500   OE2B GLU A    47     O    HOH A  2103              0.40            
REMARK 500   NH2B ARG A   115     O    HOH A  2215              2.17            
REMARK 500   OD1B ASP A   116     O    HOH A  2212              1.80            
REMARK 500   OD1B ASP A   116     O    HOH A  2217              1.83            
REMARK 500   CZ A ARG A   129     O    HOH A  2230              1.89            
REMARK 500   CZ A ARG A   129     O    HOH A  2231              1.51            
REMARK 500   NH1A ARG A   129     O    HOH A  2231              0.30            
REMARK 500   NH2A ARG A   129     O    HOH A  2230              0.57            
REMARK 500   CD B GLU A   134     O    HOH A  2240              1.04            
REMARK 500   OE1B GLU A   134     O    HOH A  2240              0.70            
REMARK 500   OE2B GLU A   134     O    HOH A  2240              1.59            
REMARK 500   OD1B ASN A   138     O    HOH A  2250              1.97            
REMARK 500   OD1B ASN A   138     O    HOH A  2256              1.59            
REMARK 500   CD B ARG A   140     O    HOH A  2248              1.28            
REMARK 500   NE B ARG A   140     O    HOH A  2248              0.84            
REMARK 500   CZ B ARG A   140     O    HOH A  2248              1.21            
REMARK 500   NH1B ARG A   140     O    HOH A  2248              1.67            
REMARK 500   CD A ARG A   141     O    HOH A  2249              1.96            
REMARK 500   NE A ARG A   141     O    HOH A  2249              2.18            
REMARK 500   CZ A ARG A   141     O    HOH A  2249              2.18            
REMARK 500   NH1A ARG A   141     O    HOH A  2249              1.87            
REMARK 500   CZ B ARG A   147     O    HOH A  2284              2.11            
REMARK 500   NH2B ARG A   147     O    HOH A  2284              0.80            
REMARK 500   CG B ARG A   148     O    HOH A  2269              2.15            
REMARK 500   CD B ARG A   148     O    HOH A  2269              1.77            
REMARK 500   CD B ARG A   148     O    HOH A  2268              1.86            
REMARK 500   CD B ARG A   148     O    HOH A  2288              1.72            
REMARK 500   NE B ARG A   148     O    HOH A  2269              1.55            
REMARK 500   NE B ARG A   148     O    HOH A  2288              1.72            
REMARK 500   CZ B ARG A   148     O    HOH A  2288              2.00            
REMARK 500   NH1B ARG A   148     O    HOH A  2268              1.86            
REMARK 500   CD B GLU A   165     O    HOH A  2321              1.56            
REMARK 500   OE2B GLU A   165     O    HOH A  2321              0.62            
REMARK 500   CD B GLU A   176     O    HOH A  2339              1.98            
REMARK 500   CD B GLU A   176     O    HOH A  2343              1.75            
REMARK 500   OE1B GLU A   176     O    HOH A  2343              0.69            
REMARK 500   OE2B GLU A   176     O    HOH A  2339              0.73            
REMARK 500   CE B LYS A   177     O    HOH A  2085              1.52            
REMARK 500   NH1A ARG A   179     O    HOH A  2353              1.66            
REMARK 500   CD B GLU A   188     O    HOH A  2163              1.58            
REMARK 500   OE2B GLU A   188     O    HOH A  2163              1.04            
REMARK 500   OE2A GLU A   199     O    HOH A  2372              1.62            
REMARK 500   CD2B LEU A   217     CG1B VAL A   243              2.20            
REMARK 500   CD A GLU A   228     O    HOH A  2399              1.86            
REMARK 500   OE1A GLU A   228     O    HOH A  2399              0.67            
REMARK 500   CD A GLU A   229     O    HOH A  2223              1.78            
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      85 CLOSE CONTACTS                                
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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   ND1B HIS A    88     ND1B HIS A    88     4555     1.37            
REMARK 500   ND1B HIS A    88     CE1B HIS A    88     4555     1.86            
REMARK 500   CE1B HIS A    88     CE1B HIS A    88     4555     2.11            
REMARK 500   NH2B ARG A   140     NH2B ARG A   140     6554     1.68            
REMARK 500   NE A ARG A   141     OE2B GLU A   144     6554     1.76            
REMARK 500   CZ A ARG A   141     CD B GLU A   144     6554     1.93            
REMARK 500   CZ A ARG A   141     OE2B GLU A   144     6554     0.92            
REMARK 500   NH1A ARG A   141     NH1B ARG A   148     6554     1.75            
REMARK 500   NH1A ARG A   141     OE2B GLU A   144     6554     2.01            
REMARK 500   NH2A ARG A   141     OE1A GLU A   144     6554     2.02            
REMARK 500   NH2A ARG A   141     CD B GLU A   144     6554     1.85            
REMARK 500   NH2A ARG A   141     OE2B GLU A   144     6554     0.86            
REMARK 500   NH2B ARG A   145     O    HOH A  2277     6554     1.46            
REMARK 500   CZ B ARG A   147     NH2A ARG A   259     1655     1.78            
REMARK 500   NH1B ARG A   147     CZ A ARG A   259     1655     1.51            
REMARK 500   NH1B ARG A   147     NH2A ARG A   259     1655     0.46            
REMARK 500   NH1B ARG A   147     NH2C ARG A   259     1655     2.11            
REMARK 500   CD A GLU A   188     NH2C ARG A   259     1655     2.00            
REMARK 500   OE2A GLU A   188     NH2A ARG A   259     1655     1.94            
REMARK 500   OE2A GLU A   188     NH2C ARG A   259     1655     1.33            
REMARK 500   O    HOH A  2013     O    HOH A  2013     4555     1.83            
REMARK 500   O    HOH A  2014     O    HOH A  2014     4555     2.19            
REMARK 500   O    HOH A  2100     O    HOH A  2100     6554     0.41            
REMARK 500   O    HOH A  2142     O    HOH A  2413     1665     2.04            
REMARK 500   O    HOH A  2265     O    HOH A  2288     6554     1.55            
REMARK 500   O    HOH A  2355     O    HOH A  2417     1665     2.12            
REMARK 500   O    HOH A  2355     O    HOH A  2413     1665     2.18            
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    ARG A 141   NE  -  CZ  -  NH2 ANGL. DEV. =   3.3 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    PRO A  36       70.49   -101.88                                   
REMARK 500    LEU A  37     -150.17   -104.62                                   
REMARK 500    SER A 101     -111.05     58.50                                   
REMARK 500    LEU A 251       57.69   -119.38                                   
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 A2008        DISTANCE =  5.77 ANGSTROMS                       
REMARK 525    HOH A2053        DISTANCE =  5.82 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PGE A1274                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1275                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1276                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MLT A1277                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4UHC   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL STUDIES OF A THERMOPHILIC ESTERASE FROM                  
REMARK 900  THERMOGUTTA TERRIFONTIS (NATIVE)                                    
REMARK 900 RELATED ID: 4UHD   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL STUDIES OF A THERMOPHILIC ESTERASE FROM                  
REMARK 900  THERMOGUTTA TERRIFONTIS (ACETATE BOUND)                             
REMARK 900 RELATED ID: 4UHF   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL STUDIES OF A THERMOPHILIC ESTERASE FROM                  
REMARK 900  THERMOGUTTA TERRIFONTIS (L37A MUTANT WITH BUTYRATE BOUND)           
REMARK 900 RELATED ID: 4UHH   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL STUDIES OF A THERMOPHILIC ESTERASE FROM                  
REMARK 900  THERMOGUTTA TERRIFONTIS (CACODYLATE COMPLEX)                        
DBREF  4UHE A    1   282  PDB    4UHE     4UHE             1    282             
SEQRES   1 A  282  MET ALA GLN ARG VAL LYS ILE THR THR THR ALA THR PRO          
SEQRES   2 A  282  GLY GLU ILE GLU LEU ALA PHE GLU ASP THR GLY THR GLY          
SEQRES   3 A  282  LEU PRO VAL LEU LEU VAL HIS GLY PHE PRO LEU ASP ARG          
SEQRES   4 A  282  THR MET TRP LYS ALA GLN ARG GLU GLU LEU CYS ASP GLU          
SEQRES   5 A  282  PHE ARG VAL ILE VAL PRO ASP LEU ARG GLY PHE GLY GLU          
SEQRES   6 A  282  SER GLN VAL ILE PRO GLY VAL ALA THR MET GLU ALA MET          
SEQRES   7 A  282  ALA ASP ASP LEU ALA GLY LEU CYS ASN HIS LEU GLY LEU          
SEQRES   8 A  282  THR GLY LYS ILE VAL LEU GLY GLY LEU SER MET GLY GLY          
SEQRES   9 A  282  TYR VAL ALA PHE ALA PHE ALA ARG LYS TYR ARG ASP ARG          
SEQRES  10 A  282  LEU ALA GLY LEU ILE LEU CYS ASP THR ARG ALA ARG PRO          
SEQRES  11 A  282  ASP SER PRO GLU ALA LYS GLU ASN ARG ARG ARG VAL ALA          
SEQRES  12 A  282  GLU ARG VAL ARG ARG GLU GLY PRO GLY PHE ILE ALA GLU          
SEQRES  13 A  282  GLU MET ILE PRO ARG LEU CYS CYS GLU SER THR PHE ARG          
SEQRES  14 A  282  ASN HIS PRO GLU VAL ILE GLU LYS ILE ARG GLN MET ILE          
SEQRES  15 A  282  LEU SER ALA PRO PRO GLU GLY VAL ALA ALA ALA ALA LEU          
SEQRES  16 A  282  GLY MET ALA GLU ARG PRO ASP SER THR ASP LEU LEU PRO          
SEQRES  17 A  282  ALA LEU SER CYS PRO THR LEU VAL LEU VAL GLY GLN PHE          
SEQRES  18 A  282  ASP ALA ILE SER PRO PRO GLU GLU MET GLU ALA MET ALA          
SEQRES  19 A  282  ARG THR ILE PRO GLN SER GLN PHE VAL VAL ILE PRO ASP          
SEQRES  20 A  282  ALA GLY HIS LEU PRO PRO MET GLU GLN PRO GLU ARG VAL          
SEQRES  21 A  282  THR GLN ALA ILE ARG GLU TRP LEU ARG LYS VAL HIS THR          
SEQRES  22 A  282  GLU ALA GLY HIS HIS HIS HIS HIS HIS                          
HET    PGE  A1274      10                                                       
HET     CL  A1275       1                                                       
HET     CL  A1276       1                                                       
HET    MLT  A1277       9                                                       
HETNAM     MLT D-MALATE                                                         
HETNAM     PGE TRIETHYLENE GLYCOL                                               
HETNAM      CL CHLORIDE ION                                                     
HETSYN     MLT (2R)-2-HYDROXYBUTANEDIOIC ACID                                   
FORMUL   2  MLT    C4 H6 O5                                                     
FORMUL   3  PGE    C6 H14 O4                                                    
FORMUL   4   CL    2(CL 1-)                                                     
FORMUL   5  HOH   *462(H2 O)                                                    
HELIX    1   1 ASP A   38  MET A   41  5                                   4    
HELIX    2   2 TRP A   42  CYS A   50  1                                   9    
HELIX    3   3 THR A   74  GLY A   90  1                                  17    
HELIX    4   4 SER A  101  TYR A  114  1                                  14    
HELIX    5   5 SER A  132  GLY A  150  1                                  19    
HELIX    6   6 PRO A  151  CYS A  163  1                                  13    
HELIX    7   7 CYS A  164  HIS A  171  1                                   8    
HELIX    8   8 HIS A  171  SER A  184  1                                  14    
HELIX    9   9 PRO A  186  ARG A  200  1                                  15    
HELIX   10  10 SER A  203  LEU A  210  5                                   8    
HELIX   11  11 PRO A  226  ARG A  235  1                                  10    
HELIX   12  12 LEU A  251  GLN A  256  1                                   6    
HELIX   13  13 GLN A  256  THR A  273  1                                  18    
SHEET    1  AA 8 GLN A   3  THR A   8  0                                        
SHEET    2  AA 8 GLU A  15  THR A  23 -1  O  ILE A  16   N  ILE A   7           
SHEET    3  AA 8 ARG A  54  PRO A  58 -1  O  VAL A  55   N  THR A  23           
SHEET    4  AA 8 PRO A  28  VAL A  32  1  O  VAL A  29   N  ILE A  56           
SHEET    5  AA 8 ILE A  95  LEU A 100  1  O  VAL A  96   N  LEU A  30           
SHEET    6  AA 8 LEU A 118  CYS A 124  1  N  ALA A 119   O  ILE A  95           
SHEET    7  AA 8 THR A 214  GLY A 219  1  O  LEU A 215   N  LEU A 123           
SHEET    8  AA 8 SER A 240  ILE A 245  1  O  GLN A 241   N  VAL A 216           
CISPEP   1 THR A   12    PRO A   13          0         7.97                     
CISPEP   2 PHE A   35    PRO A   36          0       -13.10                     
SITE     1 AC1  8 LYS A 136  ALA A 198  GLU A 199  ARG A 200                    
SITE     2 AC1  8 HOH A2262  HOH A2459  HOH A2460  HOH A2462                    
SITE     1 AC2  3 TYR A 105  HOH A2202  HOH A2228                               
SITE     1 AC3  5 SER A 132  ALA A 135  HOH A2224  HOH A2239                    
SITE     2 AC3  5 HOH A2321                                                     
SITE     1 AC4 11 PHE A  35  SER A 101  MET A 102  TYR A 105                    
SITE     2 AC4 11 ARG A 139  HIS A 250  HOH A2073  HOH A2201                    
SITE     3 AC4 11 HOH A2257  HOH A2258  HOH A2311                               
CRYST1   43.330   43.330  227.060  90.00  90.00 120.00 P 32 2 1      6          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.023079  0.013324  0.000000        0.00000                         
SCALE2      0.000000  0.026649  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004404        0.00000                         
TER    2466      THR A 273                                                      
MASTER      454    0    4   13    8    0    8    6 2949    1   19   22          
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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