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LongText Report for: 5CTA-pdb

Name Class
5CTA-pdb
HEADER    HYDROLASE                               23-JUL-15   5CTA              
TITLE     G158E/K44E/R57E/Y49E BACILLUS SUBTILIS LIPASE A WITH 10% [BMIM][CL]   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ESTERASE;                                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: LIPASE,LIPASE A;                                            
COMPND   5 EC: 3.1.1.3;                                                         
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 GENE: LIPA, QX56_01625;                                              
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET21B                                    
KEYWDS    HYDROLASE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.M.NORDWALD,J.G.PLAKS,J.R.SNELL,M.C.SOUSA,J.L.KAAR                   
REVDAT   1   04-NOV-15 5CTA    0                                                
JRNL        AUTH   E.M.NORDWALD,J.G.PLAKS,J.R.SNELL,M.C.SOUSA,J.L.KAAR          
JRNL        TITL   CRYSTALLOGRAPHIC INVESTIGATION OF IMIDAZOLIUM IONIC LIQUID   
JRNL        TITL 2 EFFECTS ON ENZYME STRUCTURE.                                 
JRNL        REF    CHEMBIOCHEM                                2015              
JRNL        REFN                   ESSN 1439-7633                               
JRNL        PMID   26388426                                                     
JRNL        DOI    10.1002/CBIC.201500398                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.24 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.7.3_928                                     
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) : 1.24                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.05                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.490                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 45803                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.110                           
REMARK   3   R VALUE            (WORKING SET) : 0.109                           
REMARK   3   FREE R VALUE                     : 0.135                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.370                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2000                            
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 20.0501 -  2.9856    0.32     1147    52  0.3068 0.3733        
REMARK   3     2  2.9856 -  2.3709    0.76     2636   120  0.1610 0.1906        
REMARK   3     3  2.3709 -  2.0716    0.91     3151   144  0.1188 0.1495        
REMARK   3     4  2.0716 -  1.8823    0.98     3373   155  0.1039 0.1278        
REMARK   3     5  1.8823 -  1.7475    1.00     3388   154  0.0974 0.1142        
REMARK   3     6  1.7475 -  1.6445    0.99     3387   155  0.0884 0.1068        
REMARK   3     7  1.6445 -  1.5622    0.99     3385   154  0.0861 0.1208        
REMARK   3     8  1.5622 -  1.4942    0.99     3386   155  0.0828 0.1171        
REMARK   3     9  1.4942 -  1.4367    0.99     3349   153  0.0830 0.1043        
REMARK   3    10  1.4367 -  1.3871    0.99     3353   153  0.0801 0.1045        
REMARK   3    11  1.3871 -  1.3438    0.99     3319   151  0.0823 0.1004        
REMARK   3    12  1.3438 -  1.3054    0.98     3342   154  0.0807 0.1143        
REMARK   3    13  1.3054 -  1.2710    0.98     3308   150  0.0869 0.1061        
REMARK   3    14  1.2710 -  1.2400    0.98     3279   150  0.0915 0.1165        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.00                                          
REMARK   3   SHRINKAGE RADIUS   : 0.73                                          
REMARK   3   K_SOL              : 0.43                                          
REMARK   3   B_SOL              : 55.82                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.080            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 7.380            
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.54920                                             
REMARK   3    B22 (A**2) : 0.07100                                              
REMARK   3    B33 (A**2) : 0.47550                                              
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  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      :  0.009           1398                                  
REMARK   3   ANGLE     :  1.292           1899                                  
REMARK   3   CHIRALITY :  0.072            213                                  
REMARK   3   PLANARITY :  0.008            248                                  
REMARK   3   DIHEDRAL  : 11.759            502                                  
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 5CTA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JUL-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000212159.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 13-DEC-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.2.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9999                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : IMOSFLM                            
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 45856                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.240                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.900                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.1                               
REMARK 200  DATA REDUNDANCY                : 3.400                              
REMARK 200  R MERGE                    (I) : 0.05400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 18.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.24                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.31                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.07200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 12.50                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.29                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.25                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 35 % PEG 3350, 20 MM NASO4, 0.1M         
REMARK 280  ETHANOLAMINE, 10MM ZNCL2, PH 9.5, VAPOR DIFFUSION, HANGING DROP,    
REMARK 280  TEMPERATURE 295K                                                    
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       24.10500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       32.21000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.97500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       32.21000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.10500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       27.97500            
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     GLU A     2                                                      
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   429     O    HOH A   538              1.72            
REMARK 500   O    HOH A   451     O    HOH A   497              1.78            
REMARK 500   O    HOH A   461     O    HOH A   517              1.88            
REMARK 500   O    HOH A   510     O    HOH A   609              1.88            
REMARK 500   O    HOH A   326     O    HOH A   457              1.88            
REMARK 500   O    HOH A   303     O    HOH A   416              1.95            
REMARK 500   O    HOH A   321     O    HOH A   513              1.96            
REMARK 500   O    HOH A   306     O    HOH A   510              1.97            
REMARK 500   O    HOH A   593     O    HOH A   615              1.97            
REMARK 500   O    HOH A   441     O    HOH A   560              1.97            
REMARK 500   O    HOH A   636     O    HOH A   642              1.99            
REMARK 500   O    HOH A   386     O    HOH A   548              2.00            
REMARK 500   O    HOH A   347     O    HOH A   408              2.01            
REMARK 500   O    HOH A   505     O    HOH A   523              2.02            
REMARK 500   O    HOH A   306     O    HOH A   528              2.05            
REMARK 500   O    HOH A   444     O    HOH A   512              2.05            
REMARK 500   O    HOH A   324     O    HOH A   372              2.06            
REMARK 500   N    HIS A     3     O    HOH A   301              2.06            
REMARK 500   O    HOH A   342     O    HOH A   468              2.06            
REMARK 500   O    HOH A   570     O    HOH A   583              2.06            
REMARK 500   O    HOH A   426     O    HOH A   558              2.08            
REMARK 500   O    HOH A   546     O    HOH A   551              2.08            
REMARK 500   O    HOH A   303     O    HOH A   349              2.11            
REMARK 500   O    HOH A   617     O    HOH A   650              2.12            
REMARK 500   OD1  ASN A   106     O    HOH A   302              2.13            
REMARK 500   O    HOH A   557     O    HOH A   588              2.13            
REMARK 500   O    HOH A   590     O    HOH A   628              2.14            
REMARK 500   O    HOH A   510     O    HOH A   528              2.14            
REMARK 500   O    HOH A   301     O    HOH A   548              2.14            
REMARK 500   O    HOH A   471     O    HOH A   505              2.14            
REMARK 500   O    HOH A   461     O    HOH A   578              2.16            
REMARK 500   O    HOH A   328     O    HOH A   579              2.16            
REMARK 500   O    HOH A   582     O    HOH A   587              2.17            
REMARK 500   O    LEU A   173     O    HOH A   303              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   414     O    HOH A   539     4475     1.64            
REMARK 500   O    HOH A   517     O    HOH A   545     2575     1.73            
REMARK 500   O    HOH A   328     O    HOH A   649     3655     1.78            
REMARK 500   O    HOH A   498     O    HOH A   654     4476     1.88            
REMARK 500   OE2  GLU A    57     O    HOH A   607     2575     1.94            
REMARK 500   O    HOH A   557     O    HOH A   608     2575     2.19            
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    SER A  77     -125.48     51.39                                   
REMARK 500    SER A  77     -127.04     53.82                                   
REMARK 500    LEU A  90     -143.81   -109.44                                   
REMARK 500    ALA A  97      -60.98   -103.40                                   
REMARK 500    GLN A 121      119.26   -164.01                                   
REMARK 500    TYR A 161       55.93   -142.07                                   
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 638        DISTANCE =  5.89 ANGSTROMS                       
REMARK 525    HOH A 639        DISTANCE =  5.91 ANGSTROMS                       
REMARK 525    HOH A 640        DISTANCE =  5.93 ANGSTROMS                       
REMARK 525    HOH A 641        DISTANCE =  6.01 ANGSTROMS                       
REMARK 525    HOH A 642        DISTANCE =  6.09 ANGSTROMS                       
REMARK 525    HOH A 643        DISTANCE =  6.13 ANGSTROMS                       
REMARK 525    HOH A 644        DISTANCE =  6.16 ANGSTROMS                       
REMARK 525    HOH A 645        DISTANCE =  6.30 ANGSTROMS                       
REMARK 525    HOH A 646        DISTANCE =  6.33 ANGSTROMS                       
REMARK 525    HOH A 647        DISTANCE =  6.40 ANGSTROMS                       
REMARK 525    HOH A 648        DISTANCE =  6.47 ANGSTROMS                       
REMARK 525    HOH A 649        DISTANCE =  6.54 ANGSTROMS                       
REMARK 525    HOH A 650        DISTANCE =  6.69 ANGSTROMS                       
REMARK 525    HOH A 651        DISTANCE =  6.83 ANGSTROMS                       
REMARK 525    HOH A 652        DISTANCE =  6.84 ANGSTROMS                       
REMARK 525    HOH A 653        DISTANCE =  6.91 ANGSTROMS                       
REMARK 525    HOH A 654        DISTANCE =  6.91 ANGSTROMS                       
REMARK 525    HOH A 655        DISTANCE =  7.07 ANGSTROMS                       
REMARK 525    HOH A 656        DISTANCE =  7.72 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue BM0 A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL A 202                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5CRI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5CT4   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5CT5   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5CT6   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5CT8   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5CT9   RELATED DB: PDB                                   
DBREF  5CTA A    2   181  UNP    I6V559   I6V559_BACIU    33    212             
SEQADV 5CTA GLU A   44  UNP  I6V559    LYS    75 ENGINEERED MUTATION            
SEQADV 5CTA GLU A   49  UNP  I6V559    TYR    80 ENGINEERED MUTATION            
SEQADV 5CTA GLU A   57  UNP  I6V559    ARG    88 ENGINEERED MUTATION            
SEQADV 5CTA GLU A  158  UNP  I6V559    GLY   189 ENGINEERED MUTATION            
SEQRES   1 A  180  GLU HIS ASN PRO VAL VAL MET VAL HIS GLY ILE GLY GLY          
SEQRES   2 A  180  ALA SER PHE ASN PHE ALA GLY ILE LYS SER TYR LEU VAL          
SEQRES   3 A  180  SER GLN GLY TRP SER ARG ASP LYS LEU TYR ALA VAL ASP          
SEQRES   4 A  180  PHE TRP ASP GLU THR GLY THR ASN GLU ASN ASN GLY PRO          
SEQRES   5 A  180  VAL LEU SER GLU PHE VAL GLN LYS VAL LEU ASP GLU THR          
SEQRES   6 A  180  GLY ALA LYS LYS VAL ASP ILE VAL ALA HIS SER MET GLY          
SEQRES   7 A  180  GLY ALA ASN THR LEU TYR TYR ILE LYS ASN LEU ASP GLY          
SEQRES   8 A  180  GLY ASN LYS VAL ALA ASN VAL VAL THR LEU GLY GLY ALA          
SEQRES   9 A  180  ASN ARG LEU THR THR GLY LYS ALA LEU PRO GLY THR ASP          
SEQRES  10 A  180  PRO ASN GLN LYS ILE LEU TYR THR SER ILE TYR SER SER          
SEQRES  11 A  180  ALA ASP MET ILE VAL MET ASN TYR LEU SER ARG LEU ASP          
SEQRES  12 A  180  GLY ALA ARG ASN VAL GLN ILE HIS GLY VAL GLY HIS ILE          
SEQRES  13 A  180  GLU LEU LEU TYR SER SER GLN VAL ASN SER LEU ILE LYS          
SEQRES  14 A  180  GLU GLY LEU ASN GLY GLY GLY GLN ASN THR ASN                  
HET    BM0  A 201      25                                                       
HET     CL  A 202       1                                                       
HETNAM     BM0 1-BUTYL-3-METHYL-1H-IMIDAZOL-3-IUM                               
HETNAM      CL CHLORIDE ION                                                     
HETSYN     BM0 1-BUTYL-3-METHYLIMIDAZOLIUM                                      
FORMUL   2  BM0    C8 H15 N2 1+                                                 
FORMUL   3   CL    CL 1-                                                        
FORMUL   4  HOH   *356(H2 O)                                                    
HELIX    1 AA1 ALA A   15  ASN A   18  5                                   4    
HELIX    2 AA2 PHE A   19  GLN A   29  1                                  11    
HELIX    3 AA3 SER A   32  ASP A   34  5                                   3    
HELIX    4 AA4 THR A   47  GLY A   67  1                                  21    
HELIX    5 AA5 MET A   78  LEU A   90  1                                  13    
HELIX    6 AA6 ASP A   91  ASN A   94  5                                   4    
HELIX    7 AA7 ALA A  105  THR A  109  5                                   5    
HELIX    8 AA8 MET A  137  ARG A  142  1                                   6    
HELIX    9 AA9 ILE A  157  TYR A  161  5                                   5    
HELIX   10 AB1 SER A  162  ASN A  174  1                                  13    
SHEET    1 AA1 6 LEU A  36  ALA A  38  0                                        
SHEET    2 AA1 6 VAL A   6  VAL A   9  1  N  VAL A   6   O  TYR A  37           
SHEET    3 AA1 6 VAL A  71  HIS A  76  1  O  ASP A  72   N  VAL A   7           
SHEET    4 AA1 6 VAL A  96  LEU A 102  1  O  VAL A 100   N  ILE A  73           
SHEET    5 AA1 6 LEU A 124  SER A 130  1  O  ILE A 128   N  THR A 101           
SHEET    6 AA1 6 ARG A 147  ILE A 151  1  O  VAL A 149   N  SER A 127           
SITE     1 AC1  5 ASP A  34  LEU A  36  TYR A  37  ASN A 120                    
SITE     2 AC1  5 GLN A 121                                                     
SITE     1 AC2  2 MET A 134  HIS A 156                                          
CRYST1   48.210   55.950   64.420  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      0.020743  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017873  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015523        0.00000                         
TER    2710      ASN A 181                                                      
MASTER      347    0    2   10    6    0    3    6 1718    1   25   14          
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.
For technical information about these pages see:
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