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LongText Report for: 7sh6-pdb

Name Class
7sh6-pdb
HEADER    HYDROLASE                               08-OCT-21   7SH6              
TITLE     CRYSTAL STRUCTURE OF A PET HYDROLASE MUTANT FROM IDEONELLA SAKAIENSIS 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: POLY(ETHYLENE TEREPHTHALATE) HYDROLASE;                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PET HYDROLASE,PETASE,PET-DIGESTING ENZYME;                  
COMPND   5 EC: 3.1.1.101;                                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: IDEONELLA SAKAIENSIS;                           
SOURCE   3 ORGANISM_TAXID: 1547922;                                             
SOURCE   4 STRAIN: NBRC 110686 / TISTR 2288 / 201-F6;                           
SOURCE   5 GENE: ISF6_4831;                                                     
SOURCE   6 EXPRESSION_SYSTEM: PSEUDOMONAS PUTIDA KT2440;                        
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 160488                                      
KEYWDS    PET HYDROLASE, PET DEGRADATION, PROTEIN ENGINEERING, MACHINE          
KEYWDS   2 LEARNING, HYDROLASE                                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    W.KIM,Y.ZHANG                                                         
REVDAT   1   06-APR-22 7SH6    0                                                
JRNL        AUTH   H.LU,D.J.DIAZ,N.J.CZARNECKI,C.ZHU,W.KIM,R.SHROFF,D.J.ACOSTA, 
JRNL        AUTH 2 B.ALEXANDER,H.COLE,Y.ZHANG,N.LYND,A.D.ELLINGTON,H.S.ALPER    
JRNL        TITL   MACHINE LEARNING-AIDED ENGINEERING OF HYDROLASES FOR PET     
JRNL        TITL 2 DEPOLYMERIZATION                                             
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.44 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.18RC3_3805                                  
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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.44                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.71                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 40272                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.158                           
REMARK   3   R VALUE            (WORKING SET) : 0.158                           
REMARK   3   FREE R VALUE                     : 0.168                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.940                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1988                            
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 43.7100 -  3.4700    0.99     2922   147  0.2120 0.1974        
REMARK   3     2  3.4700 -  2.7500    1.00     2832   145  0.1611 0.1447        
REMARK   3     3  2.7500 -  2.4000    1.00     2736   144  0.1518 0.1618        
REMARK   3     4  2.4000 -  2.1800    1.00     2783   143  0.1442 0.1577        
REMARK   3     5  2.1800 -  2.0300    1.00     2754   144  0.1380 0.1587        
REMARK   3     6  2.0300 -  1.9100    1.00     2733   143  0.1407 0.1383        
REMARK   3     7  1.9100 -  1.8100    1.00     2736   142  0.1467 0.1867        
REMARK   3     8  1.8100 -  1.7300    1.00     2735   143  0.1453 0.1657        
REMARK   3     9  1.7300 -  1.6700    1.00     2725   141  0.1417 0.1747        
REMARK   3    10  1.6700 -  1.6100    1.00     2700   142  0.1343 0.1680        
REMARK   3    11  1.6100 -  1.5600    1.00     2721   138  0.1412 0.1826        
REMARK   3    12  1.5600 -  1.5100    1.00     2735   142  0.1382 0.1504        
REMARK   3    13  1.5100 -  1.4800    0.98     2648   142  0.1469 0.1788        
REMARK   3    14  1.4800 -  1.4400    0.92     2524   132  0.1716 0.2180        
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)     : 0.110            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 14.850           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 9.68                           
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      :  0.006           2044                                  
REMARK   3   ANGLE     :  0.865           2804                                  
REMARK   3   CHIRALITY :  0.083            306                                  
REMARK   3   PLANARITY :  0.006            373                                  
REMARK   3   DIHEDRAL  :  6.029            301                                  
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 7SH6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-OCT-21.                  
REMARK 100 THE DEPOSITION ID IS D_1000260280.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-SEP-21                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 23-ID-B                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.03317                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 40349                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.440                              
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     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 6.600                              
REMARK 200  R MERGE                    (I) : 0.07400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 8.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.44                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.46                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.19500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 6IJ6                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 30.83                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.78                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M BIS-TRIS PH 5.5, 2.0M AMMONIUM      
REMARK 280  SULFATE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K            
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
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       25.47100            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       42.02350            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.59100            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       42.02350            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       25.47100            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       25.59100            
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 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     7                                                      
REMARK 465     SER A     8                                                      
REMARK 465     HIS A     9                                                      
REMARK 465     ILE A    10                                                      
REMARK 465     LEU A    11                                                      
REMARK 465     ARG A    12                                                      
REMARK 465     ALA A    13                                                      
REMARK 465     ALA A    14                                                      
REMARK 465     VAL A    15                                                      
REMARK 465     LEU A    16                                                      
REMARK 465     ALA A    17                                                      
REMARK 465     ALA A    18                                                      
REMARK 465     MET A    19                                                      
REMARK 465     LEU A    20                                                      
REMARK 465     LEU A    21                                                      
REMARK 465     PRO A    22                                                      
REMARK 465     LEU A    23                                                      
REMARK 465     PRO A    24                                                      
REMARK 465     SER A    25                                                      
REMARK 465     MET A    26                                                      
REMARK 465     ALA A    27                                                      
REMARK 465     GLN A    28                                                      
REMARK 465     SER A   290                                                      
REMARK 465     LEU A   291                                                      
REMARK 465     GLU A   292                                                      
REMARK 465     HIS A   293                                                      
REMARK 465     HIS A   294                                                      
REMARK 465     HIS A   295                                                      
REMARK 465     HIS A   296                                                      
REMARK 465     HIS A   297                                                      
REMARK 465     HIS A   298                                                      
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     THR A  29    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   O    HOH A   409     O    HOH A   689              1.85            
REMARK 500   O    HOH A   520     O    HOH A   656              1.88            
REMARK 500   O    HOH A   587     O    HOH A   620              1.96            
REMARK 500   O    HOH A   686     O    HOH A   724              1.97            
REMARK 500   O    HOH A   520     O    HOH A   680              1.98            
REMARK 500   O    HOH A   620     O    HOH A   714              1.98            
REMARK 500   O    HOH A   690     O    HOH A   715              2.03            
REMARK 500   O    HOH A   410     O    HOH A   694              2.03            
REMARK 500   O    HOH A   590     O    HOH A   693              2.06            
REMARK 500   O    HOH A   694     O    HOH A   736              2.07            
REMARK 500   OD1  ASN A   212     O    HOH A   401              2.07            
REMARK 500   O    HOH A   665     O    HOH A   673              2.08            
REMARK 500   O    HOH A   439     O    HOH A   524              2.09            
REMARK 500   O    HOH A   700     O    HOH A   753              2.12            
REMARK 500   O    HOH A   540     O    HOH A   623              2.13            
REMARK 500   OG   SER A    58     O    HOH A   402              2.17            
REMARK 500   O    HOH A   606     O    HOH A   626              2.18            
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   O    HOH A   409     O    HOH A   710     3445     1.91            
REMARK 500   O    HOH A   618     O    HOH A   660     4545     1.92            
REMARK 500   O    HOH A   559     O    HOH A   732     4545     2.18            
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    ASN A  73       30.50   -142.46                                   
REMARK 500    THR A  88      -10.28     73.03                                   
REMARK 500    SER A 160     -118.12     64.36                                   
REMARK 500    HIS A 186      145.84   -173.79                                   
REMARK 500    SER A 214      -81.09   -129.04                                   
REMARK 500    SER A 214      -82.58   -128.04                                   
REMARK 500    SER A 214      -84.76   -126.58                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF1 7SH6 A   27   290  UNP                  PETH_IDESA                       
DBREF2 7SH6 A     A0A0K8P6T7                         27         290             
SEQADV 7SH6 MET A    7  UNP  A0A0K8P6T           INITIATING METHIONINE          
SEQADV 7SH6 SER A    8  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 HIS A    9  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 ILE A   10  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 LEU A   11  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 ARG A   12  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 ALA A   13  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 ALA A   14  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 VAL A   15  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 LEU A   16  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 ALA A   17  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 ALA A   18  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 MET A   19  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 LEU A   20  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 LEU A   21  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 PRO A   22  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 LEU A   23  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 PRO A   24  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 SER A   25  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 MET A   26  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 GLU A  121  UNP  A0A0K8P6T SER   121 ENGINEERED MUTATION            
SEQADV 7SH6 HIS A  186  UNP  A0A0K8P6T ASP   186 ENGINEERED MUTATION            
SEQADV 7SH6 GLN A  224  UNP  A0A0K8P6T ARG   224 ENGINEERED MUTATION            
SEQADV 7SH6 LYS A  233  UNP  A0A0K8P6T ASN   233 ENGINEERED MUTATION            
SEQADV 7SH6 ALA A  280  UNP  A0A0K8P6T ARG   280 ENGINEERED MUTATION            
SEQADV 7SH6 LEU A  291  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 GLU A  292  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 HIS A  293  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 HIS A  294  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 HIS A  295  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 HIS A  296  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 HIS A  297  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 7SH6 HIS A  298  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQRES   1 A  292  MET SER HIS ILE LEU ARG ALA ALA VAL LEU ALA ALA MET          
SEQRES   2 A  292  LEU LEU PRO LEU PRO SER MET ALA GLN THR ASN PRO TYR          
SEQRES   3 A  292  ALA ARG GLY PRO ASN PRO THR ALA ALA SER LEU GLU ALA          
SEQRES   4 A  292  SER ALA GLY PRO PHE THR VAL ARG SER PHE THR VAL SER          
SEQRES   5 A  292  ARG PRO SER GLY TYR GLY ALA GLY THR VAL TYR TYR PRO          
SEQRES   6 A  292  THR ASN ALA GLY GLY THR VAL GLY ALA ILE ALA ILE VAL          
SEQRES   7 A  292  PRO GLY TYR THR ALA ARG GLN SER SER ILE LYS TRP TRP          
SEQRES   8 A  292  GLY PRO ARG LEU ALA SER HIS GLY PHE VAL VAL ILE THR          
SEQRES   9 A  292  ILE ASP THR ASN SER THR LEU ASP GLN PRO GLU SER ARG          
SEQRES  10 A  292  SER SER GLN GLN MET ALA ALA LEU ARG GLN VAL ALA SER          
SEQRES  11 A  292  LEU ASN GLY THR SER SER SER PRO ILE TYR GLY LYS VAL          
SEQRES  12 A  292  ASP THR ALA ARG MET GLY VAL MET GLY TRP SER MET GLY          
SEQRES  13 A  292  GLY GLY GLY SER LEU ILE SER ALA ALA ASN ASN PRO SER          
SEQRES  14 A  292  LEU LYS ALA ALA ALA PRO GLN ALA PRO TRP HIS SER SER          
SEQRES  15 A  292  THR ASN PHE SER SER VAL THR VAL PRO THR LEU ILE PHE          
SEQRES  16 A  292  ALA CYS GLU ASN ASP SER ILE ALA PRO VAL ASN SER SER          
SEQRES  17 A  292  ALA LEU PRO ILE TYR ASP SER MET SER GLN ASN ALA LYS          
SEQRES  18 A  292  GLN PHE LEU GLU ILE LYS GLY GLY SER HIS SER CYS ALA          
SEQRES  19 A  292  ASN SER GLY ASN SER ASN GLN ALA LEU ILE GLY LYS LYS          
SEQRES  20 A  292  GLY VAL ALA TRP MET LYS ARG PHE MET ASP ASN ASP THR          
SEQRES  21 A  292  ARG TYR SER THR PHE ALA CYS GLU ASN PRO ASN SER THR          
SEQRES  22 A  292  ALA VAL SER ASP PHE ARG THR ALA ASN CYS SER LEU GLU          
SEQRES  23 A  292  HIS HIS HIS HIS HIS HIS                                      
HET    SO4  A 301       5                                                       
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  SO4    O4 S 2-                                                      
FORMUL   3  HOH   *362(H2 O)                                                    
HELIX    1 AA1 THR A   39  ALA A   45  1                                   7    
HELIX    2 AA2 ARG A   90  LYS A   95  5                                   6    
HELIX    3 AA3 TRP A   96  SER A  103  1                                   8    
HELIX    4 AA4 GLN A  119  GLY A  139  1                                  21    
HELIX    5 AA5 SER A  160  ASN A  173  1                                  14    
HELIX    6 AA6 SER A  214  MET A  222  1                                   9    
HELIX    7 AA7 ASN A  246  ASP A  263  1                                  18    
HELIX    8 AA8 ASP A  265  ARG A  267  5                                   3    
HELIX    9 AA9 TYR A  268  GLU A  274  1                                   7    
SHEET    1 AA1 6 VAL A  52  THR A  56  0                                        
SHEET    2 AA1 6 ALA A  65  PRO A  71 -1  O  VAL A  68   N  PHE A  55           
SHEET    3 AA1 6 VAL A 107  ASP A 112 -1  O  VAL A 108   N  TYR A  69           
SHEET    4 AA1 6 VAL A  78  VAL A  84  1  N  ILE A  81   O  ILE A 109           
SHEET    5 AA1 6 VAL A 149  TRP A 159  1  O  ASP A 150   N  VAL A  78           
SHEET    6 AA1 6 ALA A 178  GLN A 182  1  O  GLN A 182   N  GLY A 158           
SHEET    1 AA2 3 THR A 198  CYS A 203  0                                        
SHEET    2 AA2 3 LYS A 227  ILE A 232  1  O  GLN A 228   N  ILE A 200           
SHEET    3 AA2 3 VAL A 281  ALA A 287 -1  O  ARG A 285   N  PHE A 229           
SSBOND   1 CYS A  203    CYS A  239                          1555   1555  2.03  
SSBOND   2 CYS A  273    CYS A  289                          1555   1555  2.04  
CRYST1   50.942   51.182   84.047  90.00  90.00  90.00 P 21 21 21    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      0.019630  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.019538  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011898        0.00000                         
TER    1982      CYS A 289                                                      
MASTER      316    0    1    9    9    0    0    6 2282    1    9   23          
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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