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LongText Report for: 1R4Z-pdb

Name Class
1R4Z-pdb
HEADER    HYDROLASE                               09-OCT-03   1R4Z              
TITLE     BACILLUS SUBTILIS LIPASE A WITH COVALENTLY BOUND RC-IPG-              
TITLE    2 PHOSPHONATE-INHIBITOR                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LIPASE;                                                    
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: RESIDUES 1-181;                                            
COMPND   5 SYNONYM: LIPASE A;                                                   
COMPND   6 EC: 3.1.1.3;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
SOURCE   4 GENE: LIPA;                                                          
SOURCE   5 EXPRESSION_SYSTEM: BACILLUS SUBTILIS;                                
SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BCL1051;                                   
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PMA5LIP                                   
KEYWDS    LIPASE, ALPHA/BETA HYDROLASE, PHOSPHONATE INHIBITOR                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.J.DROEGE,G.VAN POUDEROYEN,T.E.VRENKEN,C.J.RUEGGEBERG,               
AUTHOR   2 M.T.REETZ,B.W.DIJKSTRA,W.J.QUAX                                      
REVDAT   1   19-OCT-04 1R4Z    0                                                
JRNL        AUTH   M.J.DROEGE,G.VAN POUDEROYEN,T.E.VRENKEN,                     
JRNL        AUTH 2 C.J.RUEGGEBERG,M.T.REETZ,B.W.DIJKSTRA,W.J.QUAX               
JRNL        TITL   DIRECTED EVOLUTION OF BACILLUS SUBTILIS LIPASE A             
JRNL        TITL 2 USING ENANTIOMERIC PHOSPHONATE INHIBITORS: CRYSTAL           
JRNL        TITL 3 STRUCTURES AND PHAGE DISPLAY SELECTION                       
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. 1.80 ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 88.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 26370                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.177                           
REMARK   3   FREE R VALUE                     : 0.210                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1333                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2702                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 290                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 14.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 50.00                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.77400                                             
REMARK   3    B22 (A**2) : -2.49000                                             
REMARK   3    B33 (A**2) : 3.26400                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.00                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.00                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 0.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.00                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.00                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.19                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : ISOTROPIC                                 
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1R4Z COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 20-OCT-2003.                
REMARK 100 THE RCSB ID CODE IS RCSB020443.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 14-APR-2001                        
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 10.00                              
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9930                             
REMARK 200  MONOCHROMATOR                  : SI111 OR SI311 CRYSTALS, LN2       
REMARK 200                                   COOLED                             
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : TRUNCATE                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26465                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 88.4                               
REMARK 200  DATA REDUNDANCY                : 6.300                              
REMARK 200  R MERGE                    (I) : 0.00000                            
REMARK 200  R SYM                      (I) : 0.05500                            
REMARK 200   FOR THE DATA SET  : 19.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 56.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.00000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.21100                            
REMARK 200   FOR SHELL         : 3.800                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: BACILLUS SUBTILIS LIPASE A                           
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 32.54                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.84                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 4000, ETHANOL AMINE, SODIUM          
REMARK 280  SULPHATE, CADMIUM CHLORIDE, PH 10, VAPOR DIFFUSION, HANGING         
REMARK 280  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   1/2-X,-Y,1/2+Z                                          
REMARK 290       3555   -X,1/2+Y,1/2-Z                                          
REMARK 290       4555   1/2+X,1/2-Y,-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       19.74450            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       47.31900            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       41.65900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       47.31900            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       19.74450            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       41.65900            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF 2 CHAIN(S). SEE REMARK 350 FOR                     
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
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 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 350 BIOMOLECULE: 2                                                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  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     ALA A     1                                                      
REMARK 465     GLU A     2                                                      
REMARK 465     ALA B     1                                                      
REMARK 465     GLU B     2                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
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,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3)                  
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ARG A  33   CB    ARG A  33   CG     0.029                        
REMARK 500    ARG A  33   CG    ARG A  33   CD     0.042                        
REMARK 500    SER A  77   CB    SER A  77   OG     0.030                        
REMARK 500    MET B   8   SD    MET B   8   CE    -0.027                        
REMARK 500    SER B  77   CB    SER B  77   OG     0.037                        
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: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ASP A  72   N   -  CA  -  C   ANGL. DEV. = -9.5 DEGREES           
REMARK 500    VAL A  74   N   -  CA  -  C   ANGL. DEV. = -8.3 DEGREES           
REMARK 500    ALA A 105   N   -  CA  -  C   ANGL. DEV. = -8.5 DEGREES           
REMARK 500    ARG A 147   N   -  CA  -  C   ANGL. DEV. = -7.4 DEGREES           
REMARK 500    ASN B  18   N   -  CA  -  C   ANGL. DEV. = -7.7 DEGREES           
REMARK 500    GLY B  46   N   -  CA  -  C   ANGL. DEV. =  9.6 DEGREES           
REMARK 500    ASP B  72   N   -  CA  -  C   ANGL. DEV. = -9.1 DEGREES           
REMARK 500    VAL B  74   N   -  CA  -  C   ANGL. DEV. = -7.9 DEGREES           
REMARK 500    ALA B 105   N   -  CA  -  C   ANGL. DEV. = -7.2 DEGREES           
REMARK 500    ASN B 106   N   -  CA  -  C   ANGL. DEV. =  7.8 DEGREES           
REMARK 500    THR B 126   N   -  CA  -  C   ANGL. DEV. = -7.4 DEGREES           
REMARK 500    ARG B 147   N   -  CA  -  C   ANGL. DEV. = -9.3 DEGREES           
REMARK 500    ASN B 179   N   -  CA  -  C   ANGL. DEV. = -8.2 DEGREES           
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1I6W   RELATED DB: PDB                                   
REMARK 900 BACILLUS SUBTILIS LIPASE A                                           
REMARK 900 RELATED ID: 1R50   RELATED DB: PDB                                   
REMARK 900 BACILLUS SUBTILIS LIPASE A WITH COVALENTLY BOUND SC-IPG-             
REMARK 900 PHOSPHONATE-INHIBITOR                                                
DBREF  1R4Z A    1   181  SWS    P37957   LIP_BACSU       32    212             
DBREF  1R4Z B    1   181  SWS    P37957   LIP_BACSU       32    212             
SEQRES   1 A  181  ALA GLU HIS ASN PRO VAL VAL MET VAL HIS GLY ILE GLY          
SEQRES   2 A  181  GLY ALA SER PHE ASN PHE ALA GLY ILE LYS SER TYR LEU          
SEQRES   3 A  181  VAL SER GLN GLY TRP SER ARG ASP LYS LEU TYR ALA VAL          
SEQRES   4 A  181  ASP PHE TRP ASP LYS THR GLY THR ASN TYR ASN ASN GLY          
SEQRES   5 A  181  PRO VAL LEU SER ARG PHE VAL GLN LYS VAL LEU ASP GLU          
SEQRES   6 A  181  THR GLY ALA LYS LYS VAL ASP ILE VAL ALA HIS SER MET          
SEQRES   7 A  181  GLY GLY ALA ASN THR LEU TYR TYR ILE LYS ASN LEU ASP          
SEQRES   8 A  181  GLY GLY ASN LYS VAL ALA ASN VAL VAL THR LEU GLY GLY          
SEQRES   9 A  181  ALA ASN ARG LEU THR THR GLY LYS ALA LEU PRO GLY THR          
SEQRES  10 A  181  ASP PRO ASN GLN LYS ILE LEU TYR THR SER ILE TYR SER          
SEQRES  11 A  181  SER ALA ASP MET ILE VAL MET ASN TYR LEU SER ARG LEU          
SEQRES  12 A  181  ASP GLY ALA ARG ASN VAL GLN ILE HIS GLY VAL GLY HIS          
SEQRES  13 A  181  ILE GLY LEU LEU TYR SER SER GLN VAL ASN SER LEU ILE          
SEQRES  14 A  181  LYS GLU GLY LEU ASN GLY GLY GLY GLN ASN THR ASN              
SEQRES   1 B  181  ALA GLU HIS ASN PRO VAL VAL MET VAL HIS GLY ILE GLY          
SEQRES   2 B  181  GLY ALA SER PHE ASN PHE ALA GLY ILE LYS SER TYR LEU          
SEQRES   3 B  181  VAL SER GLN GLY TRP SER ARG ASP LYS LEU TYR ALA VAL          
SEQRES   4 B  181  ASP PHE TRP ASP LYS THR GLY THR ASN TYR ASN ASN GLY          
SEQRES   5 B  181  PRO VAL LEU SER ARG PHE VAL GLN LYS VAL LEU ASP GLU          
SEQRES   6 B  181  THR GLY ALA LYS LYS VAL ASP ILE VAL ALA HIS SER MET          
SEQRES   7 B  181  GLY GLY ALA ASN THR LEU TYR TYR ILE LYS ASN LEU ASP          
SEQRES   8 B  181  GLY GLY ASN LYS VAL ALA ASN VAL VAL THR LEU GLY GLY          
SEQRES   9 B  181  ALA ASN ARG LEU THR THR GLY LYS ALA LEU PRO GLY THR          
SEQRES  10 B  181  ASP PRO ASN GLN LYS ILE LEU TYR THR SER ILE TYR SER          
SEQRES  11 B  181  SER ALA ASP MET ILE VAL MET ASN TYR LEU SER ARG LEU          
SEQRES  12 B  181  ASP GLY ALA ARG ASN VAL GLN ILE HIS GLY VAL GLY HIS          
SEQRES  13 B  181  ILE GLY LEU LEU TYR SER SER GLN VAL ASN SER LEU ILE          
SEQRES  14 B  181  LYS GLU GLY LEU ASN GLY GLY GLY GLN ASN THR ASN              
HET    RIL  A 277      17                                                       
HET    RIL  B 277      17                                                       
HETNAM     RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN             
HETNAM   2 RIL  HEX-5-ENYLPHOSPHONATE                                           
HETSYN     RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL               
HETSYN   2 RIL  PHOSPHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE                  
FORMUL   3  RIL    2(C12 H23 O5 P1)                                             
FORMUL   5  HOH   *290(H2 O1)                                                   
HELIX    1   1 ALA A   15  ASN A   18  5                                   4    
HELIX    2   2 PHE A   19  GLN A   29  1                                  11    
HELIX    3   3 SER A   32  ASP A   34  5                                   3    
HELIX    4   4 THR A   47  GLY A   67  1                                  21    
HELIX    5   5 MET A   78  ASN A   89  1                                  12    
HELIX    6   6 ASP A   91  ASN A   94  5                                   4    
HELIX    7   7 ALA A  105  THR A  109  5                                   5    
HELIX    8   8 MET A  137  ARG A  142  1                                   6    
HELIX    9   9 HIS A  156  TYR A  161  5                                   6    
HELIX   10  10 SER A  162  ASN A  174  1                                  13    
HELIX   11  11 ALA B   15  ASN B   18  5                                   4    
HELIX   12  12 PHE B   19  GLN B   29  1                                  11    
HELIX   13  13 SER B   32  ASP B   34  5                                   3    
HELIX   14  14 THR B   47  GLY B   67  1                                  21    
HELIX   15  15 MET B   78  LEU B   90  1                                  13    
HELIX   16  16 ASP B   91  ASN B   94  5                                   4    
HELIX   17  17 ALA B  105  THR B  109  5                                   5    
HELIX   18  18 MET B  137  ARG B  142  1                                   6    
HELIX   19  19 HIS B  156  TYR B  161  5                                   6    
HELIX   20  20 SER B  162  ASN B  174  1                                  13    
SHEET    1   A 6 LEU A  36  ALA A  38  0                                        
SHEET    2   A 6 VAL A   6  VAL A   9  1  N  VAL A   6   O  TYR A  37           
SHEET    3   A 6 VAL A  71  HIS A  76  1  O  ASP A  72   N  VAL A   7           
SHEET    4   A 6 VAL A  96  LEU A 102  1  O  LEU A 102   N  ALA A  75           
SHEET    5   A 6 LEU A 124  SER A 130  1  O  ILE A 128   N  THR A 101           
SHEET    6   A 6 ARG A 147  ILE A 151  1  O  VAL A 149   N  SER A 127           
SHEET    1   B 6 LEU B  36  ALA B  38  0                                        
SHEET    2   B 6 VAL B   6  VAL B   9  1  N  MET B   8   O  TYR B  37           
SHEET    3   B 6 VAL B  71  HIS B  76  1  O  ASP B  72   N  VAL B   7           
SHEET    4   B 6 VAL B  96  LEU B 102  1  O  LEU B 102   N  ALA B  75           
SHEET    5   B 6 LEU B 124  SER B 130  1  O  ILE B 128   N  THR B 101           
SHEET    6   B 6 ARG B 147  ILE B 151  1  O  VAL B 149   N  SER B 127           
LINK         OG  SER A  77                 P16 RIL A 277                        
LINK         OG  SER B  77                 P16 RIL B 277                        
CRYST1   39.489   83.318   94.638  90.00  90.00  90.00 P 21 21 21    8          
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      0.025324  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012002  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010567        0.00000                         
TER    1352      ASN A 181                                                      
TER    2704      ASN B 181                                                      
MASTER      280    0    2   20   12    0    0    6 3026    2   36   28          
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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