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Database: PDB
Entry: 6GNN
LinkDB: 6GNN
Original site: 6GNN 
HEADER    TOXIN                                   31-MAY-18   6GNN              
TITLE     EXOENZYME T FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH HUMAN 14-3-3  
TITLE    2 PROTEIN BETA, TETRAMERIC CRYSTAL FORM BOUND TO STO1101               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 14-3-3 PROTEIN BETA/ALPHA;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PROTEIN 1054,PROTEIN KINASE C INHIBITOR PROTEIN 1,KCIP-1;   
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: EXOENZYME T;                                               
COMPND   8 CHAIN: C;                                                            
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: YWHAB;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET DUET-1;                               
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1;                    
SOURCE  12 ORGANISM_TAXID: 208964;                                              
SOURCE  13 GENE: EXOT, PA0044;                                                  
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  17 EXPRESSION_SYSTEM_PLASMID: PET DUET-1                                
KEYWDS    EXOT, PSEUDOMONAS AERUGINOSA, ADP-RIBOSYLATION, NAD, TOXIN            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.KARLBERG,A.F.PINTO,P.HORNYAK,A.G.THORSELL,K.NAREOJA,H.SCHULER       
REVDAT   1   26-SEP-18 6GNN    0                                                
JRNL        AUTH   T.KARLBERG,P.HORNYAK,A.F.PINTO,S.MILANOVA,M.EBRAHIMI,        
JRNL        AUTH 2 M.LINDBERG,N.PULLEN,A.NORDSTROM,E.LOVERLI,R.CARABALLO,       
JRNL        AUTH 3 E.V.WONG,K.NAREOJA,A.G.THORSELL,M.ELOFSSON,E.M.DE LA CRUZ,   
JRNL        AUTH 4 C.BJORKEGREN,H.SCHULER                                       
JRNL        TITL   14-3-3 PROTEINS ACTIVATE PSEUDOMONAS EXOTOXINS-S AND -T BY   
JRNL        TITL 2 CHAPERONING A HYDROPHOBIC SURFACE.                           
JRNL        REF    NAT COMMUN                    V.   9  3785 2018              
JRNL        REFN                   ESSN 2041-1723                               
JRNL        PMID   30224724                                                     
JRNL        DOI    10.1038/S41467-018-06194-1                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    3.79 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.13_2998: ???)                              
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) : 3.79                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 53.44                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 5915                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.290                           
REMARK   3   R VALUE            (WORKING SET) : 0.285                           
REMARK   3   FREE R VALUE                     : 0.385                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.290                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 313                             
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 53.4472 -  4.7740    0.99     2892   161  0.2528 0.3386        
REMARK   3     2  4.7740 -  3.7895    0.98     2710   152  0.3573 0.4697        
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)     : 0.670            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 44.790           
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) : 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      :  0.003           3370                                  
REMARK   3   ANGLE     :  0.589           4537                                  
REMARK   3   CHIRALITY :  0.036            494                                  
REMARK   3   PLANARITY :  0.003            599                                  
REMARK   3   DIHEDRAL  :  4.780           2051                                  
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 6GNN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 31-MAY-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200010293.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-MAR-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I03                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97625                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DIALS                              
REMARK 200  DATA SCALING SOFTWARE          : DIALS                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 6026                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.790                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 57.700                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 12.00                              
REMARK 200  R MERGE                    (I) : 0.20500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.3000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.79                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.85                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 12.20                              
REMARK 200  R MERGE FOR SHELL          (I) : 2.29800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 6GN0                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.84                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.55                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 12% PEG 6000, 0.1M CITRATE, PH 5.0,      
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2                        
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+1/2,Y+1/2,-Z                                         
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        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       57.68900            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       30.15050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       57.68900            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       30.15050            
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: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 8130 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 39650 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -43.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C                                  
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   BIOMT1   2 -1.000000  0.000000  0.000000      230.75600            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000      180.90300            
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     MET A     1                                                      
REMARK 465     THR A     2                                                      
REMARK 465     THR A    71                                                      
REMARK 465     GLU A    72                                                      
REMARK 465     ARG A    73                                                      
REMARK 465     ASN A    74                                                      
REMARK 465     GLU A    75                                                      
REMARK 465     GLU A   233                                                      
REMARK 465     ASN A   234                                                      
REMARK 465     GLN A   235                                                      
REMARK 465     GLY A   236                                                      
REMARK 465     ASP A   237                                                      
REMARK 465     GLU A   238                                                      
REMARK 465     GLY A   239                                                      
REMARK 465     GLU A   240                                                      
REMARK 465     ASN A   241                                                      
REMARK 465     LEU A   242                                                      
REMARK 465     TYR A   243                                                      
REMARK 465     PHE A   244                                                      
REMARK 465     GLN A   245                                                      
REMARK 465     SER A   246                                                      
REMARK 465     LEU A   247                                                      
REMARK 465     GLU A   248                                                      
REMARK 465     MET C   209                                                      
REMARK 465     GLY C   210                                                      
REMARK 465     SER C   211                                                      
REMARK 465     SER C   212                                                      
REMARK 465     HIS C   213                                                      
REMARK 465     HIS C   214                                                      
REMARK 465     HIS C   215                                                      
REMARK 465     HIS C   216                                                      
REMARK 465     HIS C   217                                                      
REMARK 465     HIS C   218                                                      
REMARK 465     SER C   219                                                      
REMARK 465     GLN C   220                                                      
REMARK 465     ASP C   221                                                      
REMARK 465     PRO C   222                                                      
REMARK 465     ASN C   223                                                      
REMARK 465     SER C   224                                                      
REMARK 465     GLU C   225                                                      
REMARK 465     ASN C   226                                                      
REMARK 465     LEU C   227                                                      
REMARK 465     TYR C   228                                                      
REMARK 465     PHE C   229                                                      
REMARK 465     GLN C   230                                                      
REMARK 465     GLY C   231                                                      
REMARK 465     PRO C   232                                                      
REMARK 465     VAL C   233                                                      
REMARK 465     GLY C   432                                                      
REMARK 465     THR C   433                                                      
REMARK 465     ASP C   434                                                      
REMARK 465     ARG C   435                                                      
REMARK 465     SER C   436                                                      
REMARK 465     GLY C   437                                                      
REMARK 465     LYS C   438                                                      
REMARK 465     PRO C   439                                                      
REMARK 465     GLN C   440                                                      
REMARK 465     GLU C   441                                                      
REMARK 465     GLN C   442                                                      
REMARK 465     ASP C   443                                                      
REMARK 465     LEU C   444                                                      
REMARK 465     ARG C   445                                                      
REMARK 465     LEU C   446                                                      
REMARK 465     ARG C   447                                                      
REMARK 465     MET C   448                                                      
REMARK 465     ARG C   449                                                      
REMARK 465     GLY C   450                                                      
REMARK 465     LEU C   451                                                      
REMARK 465     ASP C   452                                                      
REMARK 465     LEU C   453                                                      
REMARK 465     ALA C   454                                                      
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   OG1  THR C   321     OG1  THR C   359              1.99            
REMARK 500   O    LEU C   269     OG1  THR C   273              2.11            
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  65        3.42    -68.35                                   
REMARK 500    ILE A 183      -77.64    -63.10                                   
REMARK 500    SER A 212       37.84   -140.69                                   
REMARK 500    THR A 231       50.65   -107.23                                   
REMARK 500    LEU C 253      -74.53   -166.80                                   
REMARK 500    GLU C 255       40.88    -71.76                                   
REMARK 500    PRO C 257      -80.79    -58.90                                   
REMARK 500    TYR C 272      -86.96    -61.90                                   
REMARK 500    THR C 273      -83.64      1.33                                   
REMARK 500    TYR C 277      -30.05   -156.43                                   
REMARK 500    PRO C 310     -103.86   -108.18                                   
REMARK 500    ALA C 311      138.85     67.36                                   
REMARK 500    GLU C 312      -30.93   -134.72                                   
REMARK 500    GLN C 322       31.47    -84.88                                   
REMARK 500    ARG C 324       91.15     54.86                                   
REMARK 500    SER C 353     -153.73   -143.47                                   
REMARK 500    PHE C 354       59.94   -153.83                                   
REMARK 500    ALA C 355       86.15     54.16                                   
REMARK 500    ARG C 366      -29.66   -142.69                                   
REMARK 500    SER C 367       26.66    -71.23                                   
REMARK 500    ASP C 370       83.41    -63.18                                   
REMARK 500    SER C 372       49.42    -71.96                                   
REMARK 500    GLU C 373      -37.21   -159.62                                   
REMARK 500    ILE C 376       51.51   -114.48                                   
REMARK 500    GLN C 381       75.84     46.41                                   
REMARK 500    ASP C 386     -155.85    -75.54                                   
REMARK 500    LYS C 387      -72.32   -107.00                                   
REMARK 500    THR C 412       11.22    -67.77                                   
REMARK 500    LEU C 413      -76.65    -97.28                                   
REMARK 500    GLU C 415     -125.92     52.10                                   
REMARK 500    ARG C 416       45.41    -94.95                                   
REMARK 500    GLU C 421       90.86    -59.60                                   
REMARK 500    ASP C 428      127.77     64.85                                   
REMARK 500    ALA C 430      -60.46    -97.61                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue F4W C 501                 
DBREF  6GNN A    1   239  UNP    P31946   1433B_HUMAN      1    239             
DBREF  6GNN C  232   454  UNP    Q9I788   Q9I788_PSEAE   235    457             
SEQADV 6GNN GLU A  240  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN ASN A  241  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN LEU A  242  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN TYR A  243  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN PHE A  244  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN GLN A  245  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN SER A  246  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN LEU A  247  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN GLU A  248  UNP  P31946              EXPRESSION TAG                 
SEQADV 6GNN MET C  209  UNP  Q9I788              INITIATING METHIONINE          
SEQADV 6GNN GLY C  210  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN SER C  211  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN SER C  212  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN HIS C  213  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN HIS C  214  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN HIS C  215  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN HIS C  216  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN HIS C  217  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN HIS C  218  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN SER C  219  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN GLN C  220  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN ASP C  221  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN PRO C  222  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN ASN C  223  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN SER C  224  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN GLU C  225  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN ASN C  226  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN LEU C  227  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN TYR C  228  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN PHE C  229  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN GLN C  230  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN GLY C  231  UNP  Q9I788              EXPRESSION TAG                 
SEQADV 6GNN SER C  349  UNP  Q9I788    GLY   352 CONFLICT                       
SEQRES   1 A  248  MET THR MET ASP LYS SER GLU LEU VAL GLN LYS ALA LYS          
SEQRES   2 A  248  LEU ALA GLU GLN ALA GLU ARG TYR ASP ASP MET ALA ALA          
SEQRES   3 A  248  ALA MET LYS ALA VAL THR GLU GLN GLY HIS GLU LEU SER          
SEQRES   4 A  248  ASN GLU GLU ARG ASN LEU LEU SER VAL ALA TYR LYS ASN          
SEQRES   5 A  248  VAL VAL GLY ALA ARG ARG SER SER TRP ARG VAL ILE SER          
SEQRES   6 A  248  SER ILE GLU GLN LYS THR GLU ARG ASN GLU LYS LYS GLN          
SEQRES   7 A  248  GLN MET GLY LYS GLU TYR ARG GLU LYS ILE GLU ALA GLU          
SEQRES   8 A  248  LEU GLN ASP ILE CYS ASN ASP VAL LEU GLU LEU LEU ASP          
SEQRES   9 A  248  LYS TYR LEU ILE PRO ASN ALA THR GLN PRO GLU SER LYS          
SEQRES  10 A  248  VAL PHE TYR LEU LYS MET LYS GLY ASP TYR PHE ARG TYR          
SEQRES  11 A  248  LEU SER GLU VAL ALA SER GLY ASP ASN LYS GLN THR THR          
SEQRES  12 A  248  VAL SER ASN SER GLN GLN ALA TYR GLN GLU ALA PHE GLU          
SEQRES  13 A  248  ILE SER LYS LYS GLU MET GLN PRO THR HIS PRO ILE ARG          
SEQRES  14 A  248  LEU GLY LEU ALA LEU ASN PHE SER VAL PHE TYR TYR GLU          
SEQRES  15 A  248  ILE LEU ASN SER PRO GLU LYS ALA CYS SER LEU ALA LYS          
SEQRES  16 A  248  THR ALA PHE ASP GLU ALA ILE ALA GLU LEU ASP THR LEU          
SEQRES  17 A  248  ASN GLU GLU SER TYR LYS ASP SER THR LEU ILE MET GLN          
SEQRES  18 A  248  LEU LEU ARG ASP ASN LEU THR LEU TRP THR SER GLU ASN          
SEQRES  19 A  248  GLN GLY ASP GLU GLY GLU ASN LEU TYR PHE GLN SER LEU          
SEQRES  20 A  248  GLU                                                          
SEQRES   1 C  246  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER GLN ASP          
SEQRES   2 C  246  PRO ASN SER GLU ASN LEU TYR PHE GLN GLY PRO VAL ASP          
SEQRES   3 C  246  LYS ALA LEU ALA ASP GLY LEU VAL GLU HIS PHE GLY LEU          
SEQRES   4 C  246  GLU ALA GLU GLN TYR LEU GLY GLU HIS PRO ASP GLY PRO          
SEQRES   5 C  246  TYR SER ASP ALA GLU VAL MET ALA LEU GLY LEU TYR THR          
SEQRES   6 C  246  ASN GLY GLU TYR GLN HIS LEU ASN ARG SER LEU ARG GLN          
SEQRES   7 C  246  GLY ARG GLU LEU ASP ALA GLY GLN ALA LEU ILE ASP ARG          
SEQRES   8 C  246  GLY MET SER ALA ALA PHE GLU LYS SER GLY PRO ALA GLU          
SEQRES   9 C  246  GLN VAL VAL LYS THR PHE ARG GLY THR GLN GLY ARG ASP          
SEQRES  10 C  246  ALA PHE GLU ALA VAL LYS GLU GLY GLN VAL GLY HIS ASP          
SEQRES  11 C  246  ALA GLY TYR LEU SER THR SER ARG ASP PRO SER VAL ALA          
SEQRES  12 C  246  ARG SER PHE ALA GLY GLN GLY THR ILE THR THR LEU PHE          
SEQRES  13 C  246  GLY ARG SER GLY ILE ASP VAL SER GLU ILE SER ILE GLU          
SEQRES  14 C  246  GLY ASP GLU GLN GLU ILE LEU TYR ASP LYS GLY THR ASP          
SEQRES  15 C  246  MET ARG VAL LEU LEU SER ALA LYS ASP GLY GLN GLY VAL          
SEQRES  16 C  246  THR ARG ARG VAL LEU GLU GLU ALA THR LEU GLY GLU ARG          
SEQRES  17 C  246  SER GLY HIS GLY GLU GLY LEU LEU ASP ALA LEU ASP LEU          
SEQRES  18 C  246  ALA THR GLY THR ASP ARG SER GLY LYS PRO GLN GLU GLN          
SEQRES  19 C  246  ASP LEU ARG LEU ARG MET ARG GLY LEU ASP LEU ALA              
HET    F4W  C 501      18                                                       
HETNAM     F4W 3-(12-OXIDANYLIDENE-7-THIA-9,11-                                 
HETNAM   2 F4W  DIAZATRICYCLO[6.4.0.0^{2,6}]DODECA-1(8),2(6),9-TRIEN-           
HETNAM   3 F4W  10-YL)PROPANOIC ACID                                            
FORMUL   3  F4W    C12 H12 N2 O3 S                                              
HELIX    1 AA1 SER A    6  ALA A   18  1                                  13    
HELIX    2 AA2 ARG A   20  GLN A   34  1                                  15    
HELIX    3 AA3 SER A   39  GLU A   68  1                                  30    
HELIX    4 AA4 GLN A   78  LEU A  107  1                                  30    
HELIX    5 AA5 GLU A  115  SER A  132  1                                  18    
HELIX    6 AA6 GLY A  137  GLU A  161  1                                  25    
HELIX    7 AA7 HIS A  166  ILE A  183  1                                  18    
HELIX    8 AA8 SER A  186  ALA A  203  1                                  18    
HELIX    9 AA9 SER A  212  THR A  231  1                                  20    
HELIX   10 AB1 LYS C  235  GLU C  243  1                                   9    
HELIX   11 AB2 GLY C  246  GLN C  251  1                                   6    
HELIX   12 AB3 SER C  262  ASN C  274  1                                  13    
HELIX   13 AB4 TYR C  277  ARG C  285  1                                   9    
HELIX   14 AB5 GLN C  286  ARG C  288  5                                   3    
HELIX   15 AB6 ASP C  291  GLY C  309  1                                  19    
HELIX   16 AB7 ASP C  347  ARG C  352  1                                   6    
HELIX   17 AB8 GLY C  422  ASP C  428  1                                   7    
SHEET    1 AA1 4 PHE C 318  THR C 321  0                                        
SHEET    2 AA1 4 THR C 359  THR C 362 -1  O  THR C 361   N  ARG C 319           
SHEET    3 AA1 4 THR C 404  VAL C 407  1  O  THR C 404   N  ILE C 360           
SHEET    4 AA1 4 LEU C 395  SER C 396 -1  N  LEU C 395   O  VAL C 407           
SHEET    1 AA2 2 VAL C 335  HIS C 337  0                                        
SHEET    2 AA2 2 ASP C 390  ARG C 392 -1  O  MET C 391   N  GLY C 336           
SHEET    1 AA3 3 LEU C 342  SER C 343  0                                        
SHEET    2 AA3 3 ILE C 383  TYR C 385 -1  O  TYR C 385   N  LEU C 342           
SHEET    3 AA3 3 ILE C 369  ASP C 370 -1  N  ILE C 369   O  LEU C 384           
CISPEP   1 ASN C  274    GLY C  275          0         1.06                     
CISPEP   2 GLY C  309    PRO C  310          0         1.50                     
CISPEP   3 ALA C  311    GLU C  312          0         0.48                     
CISPEP   4 ARG C  352    SER C  353          0        -2.52                     
CISPEP   5 ALA C  355    GLY C  356          0        -0.27                     
SITE     1 AC1 10 TYR C 277  ASN C 281  ARG C 285  ARG C 319                    
SITE     2 AC1 10 GLY C 320  SER C 343  THR C 344  SER C 345                    
SITE     3 AC1 10 GLU C 380  GLU C 382                                          
CRYST1  115.378   60.301   81.190  90.00  90.00  90.00 P 21 21 2     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      0.008667  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016584  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012317        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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