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LongText Report for: 6y7a-pdb

Name Class
6y7a-pdb
HEADER    HYDROLASE                               28-FEB-20   6Y7A              
TITLE     X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7 LABELED WITH A
TITLE    2 CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HALOALKANE DEHALOGENASE;                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.8.1.5;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP.;                                
SOURCE   3 ORGANISM_TAXID: 1831;                                                
SOURCE   4 GENE: DHAA;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    HALOALKANE DEHALOGENASE, HALO, TAG, HALOTAG7, SELF-LABELING PROTEIN,  
KEYWDS   2 FLUOROPHORE, TETRAMETHYLRHODAMINE, HYDROLASE                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.TARNAWSKI,K.JOHNSSON,J.HIBLOT                                       
REVDAT   1   31-MAR-21 6Y7A    0                                                
JRNL        AUTH   M.TARNAWSKI,K.JOHNSSON,J.HIBLOT                              
JRNL        TITL   X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7      
JRNL        TITL 2 LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE 
JRNL        TITL 3 SUBSTRATE                                                    
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.15.2_3472                                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.19                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 50435                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.157                           
REMARK   3   R VALUE            (WORKING SET) : 0.156                           
REMARK   3   FREE R VALUE                     : 0.187                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2523                            
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 39.1900 -  3.6700    0.99     2787   147  0.1323 0.1417        
REMARK   3     2  3.6700 -  2.9100    0.98     2703   142  0.1315 0.1696        
REMARK   3     3  2.9100 -  2.5400    0.98     2720   144  0.1541 0.1870        
REMARK   3     4  2.5400 -  2.3100    0.97     2653   139  0.1577 0.1751        
REMARK   3     5  2.3100 -  2.1500    0.95     2621   138  0.1495 0.1811        
REMARK   3     6  2.1500 -  2.0200    0.96     2639   139  0.1528 0.1800        
REMARK   3     7  2.0200 -  1.9200    0.96     2624   138  0.1592 0.2120        
REMARK   3     8  1.9200 -  1.8300    0.95     2625   138  0.1575 0.2156        
REMARK   3     9  1.8300 -  1.7600    0.96     2622   138  0.1673 0.2062        
REMARK   3    10  1.7600 -  1.7000    0.96     2629   139  0.1702 0.1778        
REMARK   3    11  1.7000 -  1.6500    0.96     2661   140  0.1738 0.2266        
REMARK   3    12  1.6500 -  1.6000    0.97     2645   139  0.1835 0.2085        
REMARK   3    13  1.6000 -  1.5600    0.97     2655   140  0.1916 0.2374        
REMARK   3    14  1.5600 -  1.5200    0.97     2665   140  0.1874 0.2502        
REMARK   3    15  1.5200 -  1.4900    0.97     2678   141  0.2066 0.2550        
REMARK   3    16  1.4900 -  1.4600    0.97     2645   140  0.2137 0.2834        
REMARK   3    17  1.4600 -  1.4300    0.97     2673   140  0.2357 0.2795        
REMARK   3    18  1.4300 -  1.4000    0.97     2667   141  0.2379 0.2582        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
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)     : 0.137            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.370           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 13.58                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 18.93                          
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      :  0.013           2537                                  
REMARK   3   ANGLE     :  1.247           3482                                  
REMARK   3   CHIRALITY :  0.103            365                                  
REMARK   3   PLANARITY :  0.011            490                                  
REMARK   3   DIHEDRAL  :  5.573           1520                                  
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 6Y7A COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 28-FEB-20.                  
REMARK 100 THE DEPOSITION ID IS D_1292106996.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-DEC-18                          
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               : SLS                                
REMARK 200  BEAMLINE                       : X10SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00001                            
REMARK 200  MONOCHROMATOR                  : SI(111)                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 50448                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.5                               
REMARK 200  DATA REDUNDANCY                : 3.180                              
REMARK 200  R MERGE                    (I) : 0.06300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 9.5900                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.50                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.17                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.41000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.830                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 5UY1                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.34                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M MES PH 6.0, 1.0 M LITHIUM          
REMARK 280  CHLORIDE, 15% (M/V) PEG 6000, VAPOR DIFFUSION, HANGING DROP,        
REMARK 280  TEMPERATURE 293K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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       39.07000            
REMARK 290   SMTRY3   2  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 TOTAL BURIED SURFACE AREA: 430 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 11270 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -13.0 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 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    ASP A 156   CB  -  CG  -  OD1 ANGL. DEV. =   5.5 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  42       48.59   -108.57                                   
REMARK 500    THR A  43     -156.54   -103.08                                   
REMARK 500    GLU A  98      -89.11   -109.43                                   
REMARK 500    ASP A 106     -130.09     57.93                                   
REMARK 500    ARG A 153       43.47    -86.79                                   
REMARK 500    ASP A 156      -74.50    -99.04                                   
REMARK 500    VAL A 245      -69.28   -132.79                                   
REMARK 500    LEU A 271      -93.08   -116.09                                   
REMARK 500    ASN A 278       65.50   -150.90                                   
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 A 747        DISTANCE =  5.91 ANGSTROMS                       
REMARK 525    HOH A 748        DISTANCE =  6.11 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue OEH A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL A 302                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 303                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6Y7B   RELATED DB: PDB                                   
DBREF  6Y7A A    4   293  UNP    P0A3G3   DHAA_RHOSO       4    293             
SEQADV 6Y7A GLY A    3  UNP  P0A3G3              EXPRESSION TAG                 
SEQADV 6Y7A VAL A   47  UNP  P0A3G3    LEU    47 ENGINEERED MUTATION            
SEQADV 6Y7A THR A   58  UNP  P0A3G3    SER    58 ENGINEERED MUTATION            
SEQADV 6Y7A GLY A   78  UNP  P0A3G3    ASP    78 ENGINEERED MUTATION            
SEQADV 6Y7A PHE A   87  UNP  P0A3G3    TYR    87 ENGINEERED MUTATION            
SEQADV 6Y7A MET A   88  UNP  P0A3G3    LEU    88 ENGINEERED MUTATION            
SEQADV 6Y7A PHE A  128  UNP  P0A3G3    CYS   128 ENGINEERED MUTATION            
SEQADV 6Y7A THR A  155  UNP  P0A3G3    ALA   155 ENGINEERED MUTATION            
SEQADV 6Y7A LYS A  160  UNP  P0A3G3    GLU   160 ENGINEERED MUTATION            
SEQADV 6Y7A VAL A  167  UNP  P0A3G3    ALA   167 ENGINEERED MUTATION            
SEQADV 6Y7A THR A  172  UNP  P0A3G3    ALA   172 ENGINEERED MUTATION            
SEQADV 6Y7A MET A  175  UNP  P0A3G3    LYS   175 ENGINEERED MUTATION            
SEQADV 6Y7A GLY A  176  UNP  P0A3G3    CYS   176 ENGINEERED MUTATION            
SEQADV 6Y7A ASN A  195  UNP  P0A3G3    LYS   195 ENGINEERED MUTATION            
SEQADV 6Y7A GLU A  224  UNP  P0A3G3    ALA   224 ENGINEERED MUTATION            
SEQADV 6Y7A ASP A  227  UNP  P0A3G3    ASN   227 ENGINEERED MUTATION            
SEQADV 6Y7A LYS A  257  UNP  P0A3G3    GLU   257 ENGINEERED MUTATION            
SEQADV 6Y7A ALA A  264  UNP  P0A3G3    THR   264 ENGINEERED MUTATION            
SEQADV 6Y7A ASN A  272  UNP  P0A3G3    HIS   272 ENGINEERED MUTATION            
SEQADV 6Y7A LEU A  273  UNP  P0A3G3    TYR   273 ENGINEERED MUTATION            
SEQADV 6Y7A SER A  291  UNP  P0A3G3    PRO   291 ENGINEERED MUTATION            
SEQADV 6Y7A THR A  292  UNP  P0A3G3    ALA   292 ENGINEERED MUTATION            
SEQADV 6Y7A GLU A  294  UNP  P0A3G3              EXPRESSION TAG                 
SEQADV 6Y7A ILE A  295  UNP  P0A3G3              EXPRESSION TAG                 
SEQRES   1 A  293  GLY ILE GLY THR GLY PHE PRO PHE ASP PRO HIS TYR VAL          
SEQRES   2 A  293  GLU VAL LEU GLY GLU ARG MET HIS TYR VAL ASP VAL GLY          
SEQRES   3 A  293  PRO ARG ASP GLY THR PRO VAL LEU PHE LEU HIS GLY ASN          
SEQRES   4 A  293  PRO THR SER SER TYR VAL TRP ARG ASN ILE ILE PRO HIS          
SEQRES   5 A  293  VAL ALA PRO THR HIS ARG CYS ILE ALA PRO ASP LEU ILE          
SEQRES   6 A  293  GLY MET GLY LYS SER ASP LYS PRO ASP LEU GLY TYR PHE          
SEQRES   7 A  293  PHE ASP ASP HIS VAL ARG PHE MET ASP ALA PHE ILE GLU          
SEQRES   8 A  293  ALA LEU GLY LEU GLU GLU VAL VAL LEU VAL ILE HIS ASP          
SEQRES   9 A  293  TRP GLY SER ALA LEU GLY PHE HIS TRP ALA LYS ARG ASN          
SEQRES  10 A  293  PRO GLU ARG VAL LYS GLY ILE ALA PHE MET GLU PHE ILE          
SEQRES  11 A  293  ARG PRO ILE PRO THR TRP ASP GLU TRP PRO GLU PHE ALA          
SEQRES  12 A  293  ARG GLU THR PHE GLN ALA PHE ARG THR THR ASP VAL GLY          
SEQRES  13 A  293  ARG LYS LEU ILE ILE ASP GLN ASN VAL PHE ILE GLU GLY          
SEQRES  14 A  293  THR LEU PRO MET GLY VAL VAL ARG PRO LEU THR GLU VAL          
SEQRES  15 A  293  GLU MET ASP HIS TYR ARG GLU PRO PHE LEU ASN PRO VAL          
SEQRES  16 A  293  ASP ARG GLU PRO LEU TRP ARG PHE PRO ASN GLU LEU PRO          
SEQRES  17 A  293  ILE ALA GLY GLU PRO ALA ASN ILE VAL ALA LEU VAL GLU          
SEQRES  18 A  293  GLU TYR MET ASP TRP LEU HIS GLN SER PRO VAL PRO LYS          
SEQRES  19 A  293  LEU LEU PHE TRP GLY THR PRO GLY VAL LEU ILE PRO PRO          
SEQRES  20 A  293  ALA GLU ALA ALA ARG LEU ALA LYS SER LEU PRO ASN CYS          
SEQRES  21 A  293  LYS ALA VAL ASP ILE GLY PRO GLY LEU ASN LEU LEU GLN          
SEQRES  22 A  293  GLU ASP ASN PRO ASP LEU ILE GLY SER GLU ILE ALA ARG          
SEQRES  23 A  293  TRP LEU SER THR LEU GLU ILE                                  
HET    OEH  A 301      44                                                       
HET     CL  A 302       1                                                       
HET    GOL  A 303       6                                                       
HETNAM     OEH [9-[2-CARBOXY-5-[2-[2-(6-CHLORANYLHEXOXY)                        
HETNAM   2 OEH  ETHOXY]ETHYLCARBAMOYL]PHENYL]-6-(DIMETHYLAMINO)                 
HETNAM   3 OEH  XANTHEN-3-YLIDENE]-DIMETHYL-AZANIUM                             
HETNAM      CL CHLORIDE ION                                                     
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  OEH    C35 H43 CL N3 O6 1+                                          
FORMUL   3   CL    CL 1-                                                        
FORMUL   4  GOL    C3 H8 O3                                                     
FORMUL   5  HOH   *348(H2 O)                                                    
HELIX    1 AA1 SER A   44  ARG A   49  5                                   6    
HELIX    2 AA2 ILE A   51  ALA A   56  1                                   6    
HELIX    3 AA3 PHE A   80  LEU A   95  1                                  16    
HELIX    4 AA4 ASP A  106  ASN A  119  1                                  14    
HELIX    5 AA5 THR A  137  TRP A  141  5                                   5    
HELIX    6 AA6 PRO A  142  PHE A  144  5                                   3    
HELIX    7 AA7 ALA A  145  ARG A  153  1                                   9    
HELIX    8 AA8 ASP A  156  ILE A  163  1                                   8    
HELIX    9 AA9 ASN A  166  GLY A  171  1                                   6    
HELIX   10 AB1 LEU A  173  VAL A  177  5                                   5    
HELIX   11 AB2 THR A  182  GLU A  191  1                                  10    
HELIX   12 AB3 PRO A  192  LEU A  194  5                                   3    
HELIX   13 AB4 ASN A  195  ASP A  198  5                                   4    
HELIX   14 AB5 ARG A  199  LEU A  209  1                                  11    
HELIX   15 AB6 PRO A  215  SER A  232  1                                  18    
HELIX   16 AB7 PRO A  248  LEU A  259  1                                  12    
HELIX   17 AB8 LEU A  273  ASN A  278  1                                   6    
HELIX   18 AB9 ASN A  278  SER A  291  1                                  14    
SHEET    1 AA1 8 HIS A  13  VAL A  17  0                                        
SHEET    2 AA1 8 GLU A  20  VAL A  27 -1  O  GLU A  20   N  VAL A  17           
SHEET    3 AA1 8 CYS A  61  PRO A  64 -1  O  CYS A  61   N  VAL A  27           
SHEET    4 AA1 8 VAL A  35  LEU A  38  1  N  PHE A  37   O  ILE A  62           
SHEET    5 AA1 8 VAL A 100  HIS A 105  1  O  VAL A 101   N  LEU A  36           
SHEET    6 AA1 8 VAL A 123  MET A 129  1  O  ALA A 127   N  LEU A 102           
SHEET    7 AA1 8 LYS A 236  PRO A 243  1  O  LEU A 237   N  PHE A 128           
SHEET    8 AA1 8 CYS A 262  GLY A 270  1  O  ILE A 267   N  TRP A 240           
LINK         OD2 ASP A 106                 C20 OEH A 301     1555   1555  1.40  
CISPEP   1 ASN A   41    PRO A   42          0         1.42                     
CISPEP   2 GLU A  214    PRO A  215          0        -7.48                     
CISPEP   3 GLU A  214    PRO A  215          0        -8.20                     
CISPEP   4 THR A  242    PRO A  243          0         7.52                     
SITE     1 AC1 16 ASP A 106  ALA A 145  THR A 148  PHE A 149                    
SITE     2 AC1 16 GLN A 165  VAL A 167  GLU A 170  GLY A 171                    
SITE     3 AC1 16 THR A 172  PRO A 174  MET A 175  ASN A 272                    
SITE     4 AC1 16  CL A 302  HOH A 430  HOH A 471  HOH A 501                    
SITE     1 AC2  4 ASN A  41  TRP A 107  PRO A 206  OEH A 301                    
SITE     1 AC3  8 PHE A   8  SER A  44  GLY A  70  LYS A  71                    
SITE     2 AC3  8 HIS A 188  HOH A 404  HOH A 438  HOH A 493                    
CRYST1   44.000   78.140   45.240  90.00 119.97  90.00 P 1 21 1      2          
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      0.022727  0.000000  0.013104        0.00000                         
SCALE2      0.000000  0.012798  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.025515        0.00000                         
TER    2398      ILE A 295                                                      
MASTER      277    0    3   18    8    0    7    6 2749    1   51   23          
END                                                                             

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