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LongText Report for: 6n3z-pdb

Name Class
6n3z-pdb
HEADER    HYDROLASE                               16-NOV-18   6N3Z              
TITLE     CRYSTAL STRUCTURE OF AN EPOXIDE HYDROLASE FROM TRICHODERMA REESEI IN  
TITLE    2 COMPLEX WITH INHIBITOR 4                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EPOXIDE HYDROLASE TREH;                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: TRICHODERMA REESEI QM9414;                      
SOURCE   3 ORGANISM_TAXID: 334564;                                              
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008                                      
KEYWDS    EPOXIDE HYDROLASE, TRICHODERMA REESEI, INHIBITOR, HYDROLASE           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.S.DE OLIVEIRA,P.P.ADRIANI,J.A.RIBEIRO,C.MORISSEAU,B.D.HAMMOCK,      
AUTHOR   2 M.V.DIAS,F.S.CHAMBERGO                                               
REVDAT   1   20-NOV-19 6N3Z    0                                                
JRNL        AUTH   G.S.DE OLIVEIRA,P.P.ADRIANI,J.A.RIBEIRO,C.MORISSEAU,         
JRNL        AUTH 2 B.D.HAMMOCK,M.V.B.DIAS,F.S.CHAMBERGO                         
JRNL        TITL   THE MOLECULAR STRUCTURE OF AN EPOXIDE HYDROLASE FROM         
JRNL        TITL 2 TRICHODERMA REESEI IN COMPLEX WITH UREA OR AMIDE-BASED       
JRNL        TITL 3 INHIBITORS.                                                  
JRNL        REF    INT. J. BIOL. MACROMOL.       V. 129   653 2019              
JRNL        REFN                   ISSN 1879-0003                               
JRNL        PMID   30771398                                                     
JRNL        DOI    10.1016/J.IJBIOMAC.2019.02.070                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.24 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.10.1_2155                                   
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) : 2.24                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.06                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 16996                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.205                           
REMARK   3   R VALUE            (WORKING SET) : 0.202                           
REMARK   3   FREE R VALUE                     : 0.261                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.850                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 824                             
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 38.0677 -  4.0656    0.99     2813   150  0.1870 0.2383        
REMARK   3     2  4.0656 -  3.2276    1.00     2727   122  0.1818 0.2454        
REMARK   3     3  3.2276 -  2.8197    1.00     2706   120  0.2009 0.2666        
REMARK   3     4  2.8197 -  2.5620    1.00     2641   162  0.2243 0.2758        
REMARK   3     5  2.5620 -  2.3784    1.00     2639   151  0.2371 0.2940        
REMARK   3     6  2.3784 -  2.2382    1.00     2646   119  0.2567 0.3294        
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)     : 0.280            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.320           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 29.23                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.51                          
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      :  0.002           2743                                  
REMARK   3   ANGLE     :  0.631           3725                                  
REMARK   3   CHIRALITY :  0.038            387                                  
REMARK   3   PLANARITY :  0.004            488                                  
REMARK   3   DIHEDRAL  : 16.330           1623                                  
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 6N3Z COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-NOV-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000238133.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-OCT-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : LNLS                               
REMARK 200  BEAMLINE                       : W01B-MX2                           
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.48                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 2M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.5.27                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17077                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.240                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 43.670                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 10.30                              
REMARK 200  R MERGE                    (I) : 0.15800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 11.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.24                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.31                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 8.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.92000                            
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: PHASER 2.6.0                                          
REMARK 200 STARTING MODEL: 5URO                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.78                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 50 MM 3-MORPHOLINOPROPANE-1-SULFONIC     
REMARK 280  ACID (MOPS) PH 6.5, 40 MM POTASSIUM BROMIDE AND 44.6% PEG 4000,     
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 300K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 2 21 21                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   X,-Y,-Z                                                 
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   -X,-Y+1/2,Z+1/2                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       38.81750            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       43.41350            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       38.81750            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       43.41350            
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 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A 227    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 295    CG   CD   CE   NZ                                   
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   OD2  ASP A    83     OG   SER A    85              2.15            
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    ASP A  48     -162.95   -112.66                                   
REMARK 500    ALA A  76     -123.91     52.49                                   
REMARK 500    ASP A 116     -123.75     58.75                                   
REMARK 500    CYS A 140      -50.44     71.65                                   
REMARK 500    LYS A 295      -77.37    -47.61                                   
REMARK 500    ASP A 303       67.39   -156.77                                   
REMARK 500    THR A 312     -165.17    -75.21                                   
REMARK 500    TRP A 314       55.50    -93.03                                   
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 620        DISTANCE =  6.26 ANGSTROMS                       
REMARK 525    HOH A 621        DISTANCE =  7.64 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue KC4 A 401                 
DBREF  6N3Z A    1   336  PDB    6N3Z     6N3Z             1    336             
SEQRES   1 A  336  MET ASP THR SER LYS LEU LYS PRO ASN ASP PRO ARG VAL          
SEQRES   2 A  336  LYS TYR GLU THR LYS GLN ILE ARG GLY LYS THR TYR SER          
SEQRES   3 A  336  TYR ILE LEU GLY GLU PRO ALA GLY PRO LYS LEU GLU THR          
SEQRES   4 A  336  VAL VAL LEU VAL HIS GLY TRP PRO ASP MET ALA PHE GLY          
SEQRES   5 A  336  TRP ARG HIS GLN ILE PRO TYR LEU MET SER LEU GLY PHE          
SEQRES   6 A  336  GLN VAL VAL ALA PRO ASN MET LEU GLY TYR ALA GLY THR          
SEQRES   7 A  336  ASP ALA PRO ARG ASP LEU SER GLN PHE THR LEU LYS SER          
SEQRES   8 A  336  VAL SER ALA ASP ILE ALA GLU LEU ALA ARG SER PHE VAL          
SEQRES   9 A  336  GLY GLN ASP GLY GLN ILE VAL LEU GLY GLY HIS ASP TRP          
SEQRES  10 A  336  GLY GLY ALA VAL VAL TRP ARG THR ALA TYR TYR HIS PRO          
SEQRES  11 A  336  GLU LEU VAL LYS ALA VAL PHE SER VAL CYS THR PRO LEU          
SEQRES  12 A  336  HIS PRO LEU SER ALA GLU TYR LYS PRO LEU GLU ASP ILE          
SEQRES  13 A  336  VAL ALA ALA GLY HIS MET LEU ASN PHE LYS TYR GLN LEU          
SEQRES  14 A  336  GLN LEU LYS GLY PRO ASP VAL GLU ALA ARG ILE GLN GLY          
SEQRES  15 A  336  LYS ASP MET LEU ARG ARG PHE PHE ARG ALA MET PHE GLY          
SEQRES  16 A  336  GLY ARG GLY PRO ASN GLY GLU ALA GLY PHE SER THR SER          
SEQRES  17 A  336  ASP GLY VAL HIS PHE ASP VAL LEU ASP LYS ILE GLY ALA          
SEQRES  18 A  336  PRO PRO LEU LEU ASP GLU GLN GLU LEU GLU TYR TYR VAL          
SEQRES  19 A  336  GLU GLN TYR ALA LEU GLN GLU ALA PRO GLU LEU ARG GLY          
SEQRES  20 A  336  PRO LEU ASN TRP TYR ARG THR ARG GLU LEU ASN ALA LYS          
SEQRES  21 A  336  ASP GLU MET ASP ARG ALA LYS ASN GLY PRO PRO LEU ARG          
SEQRES  22 A  336  PHE GLU MET PRO ALA LEU PHE VAL ALA ALA SER LYS ASP          
SEQRES  23 A  336  ASN ALA LEU PRO PRO ALA MET SER LYS GLY MET ASP ALA          
SEQRES  24 A  336  PHE TYR LYS ASP LEU THR ARG ALA GLU VAL ASP ALA THR          
SEQRES  25 A  336  HIS TRP ALA LEU THR GLN ALA GLY ASP GLU VAL ASN ARG          
SEQRES  26 A  336  VAL ILE GLY GLU TRP LEU ASN LYS ALA LEU GLY                  
HET    KC4  A 401      32                                                       
HETNAM     KC4 N-METHYL-4-{[TRANS-4-({[4-(TRIFLUOROMETHOXY)                     
HETNAM   2 KC4  PHENYL]CARBAMOYL}AMINO)CYCLOHEXYL]OXY}BENZAMIDE                 
FORMUL   2  KC4    C22 H24 F3 N3 O4                                             
FORMUL   3  HOH   *121(H2 O)                                                    
HELIX    1 AA1 MET A   49  ARG A   54  5                                   6    
HELIX    2 AA2 HIS A   55  LEU A   63  1                                   9    
HELIX    3 AA3 ASP A   83  PHE A   87  5                                   5    
HELIX    4 AA4 THR A   88  GLY A  105  1                                  18    
HELIX    5 AA5 ASP A  116  HIS A  129  1                                  14    
HELIX    6 AA6 PRO A  152  ALA A  159  1                                   8    
HELIX    7 AA7 MET A  162  PHE A  165  5                                   4    
HELIX    8 AA8 LYS A  166  GLY A  173  1                                   8    
HELIX    9 AA9 PRO A  174  ILE A  180  1                                   7    
HELIX   10 AB1 GLN A  181  PHE A  194  1                                  14    
HELIX   11 AB2 HIS A  212  ASP A  217  1                                   6    
HELIX   12 AB3 ASP A  226  ALA A  238  1                                  13    
HELIX   13 AB4 LEU A  245  ASN A  250  1                                   6    
HELIX   14 AB5 TRP A  251  ARG A  253  5                                   3    
HELIX   15 AB6 THR A  254  ASN A  268  1                                  15    
HELIX   16 AB7 PRO A  290  TYR A  301  5                                  12    
HELIX   17 AB8 TRP A  314  ALA A  319  1                                   6    
HELIX   18 AB9 ALA A  319  GLY A  336  1                                  18    
SHEET    1 AA1 8 LYS A  14  ILE A  20  0                                        
SHEET    2 AA1 8 LYS A  23  GLY A  30 -1  O  LYS A  23   N  ILE A  20           
SHEET    3 AA1 8 GLN A  66  PRO A  70 -1  O  ALA A  69   N  ILE A  28           
SHEET    4 AA1 8 THR A  39  VAL A  43  1  N  VAL A  40   O  GLN A  66           
SHEET    5 AA1 8 ILE A 110  HIS A 115  1  O  GLY A 113   N  VAL A  41           
SHEET    6 AA1 8 VAL A 133  VAL A 139  1  O  ALA A 135   N  LEU A 112           
SHEET    7 AA1 8 ALA A 278  ALA A 283  1  O  VAL A 281   N  SER A 138           
SHEET    8 AA1 8 LEU A 304  VAL A 309  1  O  THR A 305   N  ALA A 278           
SHEET    1 AA2 2 PHE A 205  SER A 206  0                                        
SHEET    2 AA2 2 GLY A 210  VAL A 211 -1  O  GLY A 210   N  SER A 206           
CISPEP   1 TRP A   46    PRO A   47          0        -9.49                     
CISPEP   2 ALA A  242    PRO A  243          0        -2.99                     
SITE     1 AC1 11 TRP A  46  ASP A 116  TRP A 117  HIS A 144                    
SITE     2 AC1 11 TYR A 167  MET A 193  PHE A 205  TYR A 252                    
SITE     3 AC1 11 ALA A 288  MET A 293  HIS A 313                               
CRYST1   50.527   77.635   86.827  90.00  90.00  90.00 P 2 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      0.019791  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012881  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011517        0.00000                         
TER    2638      GLY A 336                                                      
MASTER      257    0    1   18   10    0    3    6 2790    1   32   26          
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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ESTHER Home Page and ACEDB Home Page
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