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Database: PDB
Entry: 3VPI
LinkDB: 3VPI
Original site: 3VPI 
HEADER    HYDROLASE                               04-MAR-12   3VPI              
TITLE     CRYSTAL STRUCTURE OF TYPE VI EFFECTOR TSE1 FROM PSEUDOMONAS AERUGINOSA
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYPE VI SECRETION EXPORTED 1;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_TAXID: 208964;                                              
SOURCE   4 STRAIN: ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228;                
SOURCE   5 GENE: PA1844;                                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    HYDROLASE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.DING,W.WANG,D.C.WANG                                                
REVDAT   2   07-AUG-13 3VPI    1       JRNL                                     
REVDAT   1   27-JUN-12 3VPI    0                                                
JRNL        AUTH   J.DING,W.WANG,H.FENG,Y.ZHANG,D.C.WANG                        
JRNL        TITL   STRUCTURAL INSIGHTS INTO THE PSEUDOMONAS AERUGINOSA TYPE VI  
JRNL        TITL 2 VIRULENCE EFFECTOR TSE1 BACTERIOLYSIS AND SELF-PROTECTION    
JRNL        TITL 3 MECHANISMS                                                   
JRNL        REF    J.BIOL.CHEM.                  V. 287 26911 2012              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   22700987                                                     
JRNL        DOI    10.1074/JBC.M112.368043                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7_650)                      
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 26.61                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 29040                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.166                           
REMARK   3   R VALUE            (WORKING SET) : 0.165                           
REMARK   3   FREE R VALUE                     : 0.183                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.080                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1474                            
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 26.6162 -  3.3340    1.00     2706   158  0.1594 0.1753        
REMARK   3     2  3.3340 -  2.6471    1.00     2602   150  0.1626 0.1748        
REMARK   3     3  2.6471 -  2.3127    1.00     2546   158  0.1689 0.1880        
REMARK   3     4  2.3127 -  2.1013    0.99     2550   137  0.1655 0.1894        
REMARK   3     5  2.1013 -  1.9508    0.99     2535   124  0.1604 0.1698        
REMARK   3     6  1.9508 -  1.8358    0.98     2468   128  0.1736 0.1960        
REMARK   3     7  1.8358 -  1.7439    0.99     2542   121  0.1569 0.1810        
REMARK   3     8  1.7439 -  1.6680    0.98     2476   137  0.1622 0.2173        
REMARK   3     9  1.6680 -  1.6038    0.98     2470   119  0.1671 0.1787        
REMARK   3    10  1.6038 -  1.5484    0.96     2446   119  0.1761 0.1966        
REMARK   3    11  1.5484 -  1.5000    0.88     2225   123  0.1866 0.2039        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 0.70                                          
REMARK   3   SHRINKAGE RADIUS   : 0.38                                          
REMARK   3   K_SOL              : 0.40                                          
REMARK   3   B_SOL              : 63.59                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.120            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 16.100           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 12.20                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.67                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.46920                                              
REMARK   3    B22 (A**2) : -0.60650                                             
REMARK   3    B33 (A**2) : -0.86270                                             
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      :  0.015           1216                                  
REMARK   3   ANGLE     :  1.011           1580                                  
REMARK   3   CHIRALITY :  0.066            169                                  
REMARK   3   PLANARITY :  0.003            204                                  
REMARK   3   DIHEDRAL  : 11.412            416                                  
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 3VPI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 08-MAR-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB095338.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 14-NOV-11; 26-NOV-11               
REMARK 200  TEMPERATURE           (KELVIN) : 95; 95                             
REMARK 200  PH                             : 6.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y; Y                               
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY; BSRF               
REMARK 200  BEAMLINE                       : BL-5A; 3W1A                        
REMARK 200  X-RAY GENERATOR MODEL          : NULL; NULL                         
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M; M                               
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0000; 0.9795                     
REMARK 200  MONOCHROMATOR                  : NULL; NULL                         
REMARK 200  OPTICS                         : NULL; NULL                         
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD; CCD                           
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM; ADSC QUANTUM 210R  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 29544                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 26.610                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 6.700                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : 0.08000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.58                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.26600                            
REMARK 200  R SYM FOR SHELL            (I) : 0.26600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.800                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH; SINGLE WAVELENGTH           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: PHENIX (PHENIX.REFINE: 1.7_650)                       
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.56                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.39                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.8M SODIUM FORMATE, PH 6.2, VAPOR       
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 293K                           
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       19.22500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.87000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       31.82000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.87000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       19.22500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       31.82000            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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     MSE A   -19                                                      
REMARK 465     GLY A   -18                                                      
REMARK 465     SER A   -17                                                      
REMARK 465     SER A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     VAL A    -5                                                      
REMARK 465     PRO A    -4                                                      
REMARK 465     ARG A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MSE A     1                                                      
REMARK 465     ASP A     2                                                      
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    LYS A 104      -40.48   -144.54                                   
REMARK 500    GLN A 121       51.46   -102.52                                   
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 FMT A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 204                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 205                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 206                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 207                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 208                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A 209                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3VPJ   RELATED DB: PDB                                   
DBREF  3VPI A    1   154  UNP    Q9I2Q1   Q9I2Q1_PSEAE     1    154             
SEQADV 3VPI MSE A  -19  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI GLY A  -18  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI SER A  -17  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI SER A  -16  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI HIS A  -15  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI HIS A  -14  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI HIS A  -13  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI HIS A  -12  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI HIS A  -11  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI HIS A  -10  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI SER A   -9  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI SER A   -8  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI GLY A   -7  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI LEU A   -6  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI VAL A   -5  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI PRO A   -4  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI ARG A   -3  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI GLY A   -2  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI SER A   -1  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQADV 3VPI HIS A    0  UNP  Q9I2Q1              EXPRESSION TAG                 
SEQRES   1 A  174  MSE GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  174  LEU VAL PRO ARG GLY SER HIS MSE ASP SER LEU ASP GLN          
SEQRES   3 A  174  CYS ILE VAL ASN ALA CYS LYS ASN SER TRP ASP LYS SER          
SEQRES   4 A  174  TYR LEU ALA GLY THR PRO ASN LYS ASP ASN CYS SER GLY          
SEQRES   5 A  174  PHE VAL GLN SER VAL ALA ALA GLU LEU GLY VAL PRO MSE          
SEQRES   6 A  174  PRO ARG GLY ASN ALA ASN ALA MSE VAL ASP GLY LEU GLU          
SEQRES   7 A  174  GLN SER TRP THR LYS LEU ALA SER GLY ALA GLU ALA ALA          
SEQRES   8 A  174  GLN LYS ALA ALA GLN GLY PHE LEU VAL ILE ALA GLY LEU          
SEQRES   9 A  174  LYS GLY ARG THR TYR GLY HIS VAL ALA VAL VAL ILE SER          
SEQRES  10 A  174  GLY PRO LEU TYR ARG GLN LYS TYR PRO MSE CYS TRP CYS          
SEQRES  11 A  174  GLY SER ILE ALA GLY ALA VAL GLY GLN SER GLN GLY LEU          
SEQRES  12 A  174  LYS SER VAL GLY GLN VAL TRP ASN ARG THR ASP ARG ASP          
SEQRES  13 A  174  ARG LEU ASN TYR TYR VAL TYR SER LEU ALA SER CYS SER          
SEQRES  14 A  174  LEU PRO ARG ALA SER                                          
MODRES 3VPI MSE A   45  MET  SELENOMETHIONINE                                   
MODRES 3VPI MSE A   53  MET  SELENOMETHIONINE                                   
MODRES 3VPI MSE A  107  MET  SELENOMETHIONINE                                   
HET    MSE  A  45      11                                                       
HET    MSE  A  53       8                                                       
HET    MSE  A 107       8                                                       
HET    FMT  A 201       3                                                       
HET    FMT  A 202       3                                                       
HET    FMT  A 203       3                                                       
HET    FMT  A 204       3                                                       
HET    FMT  A 205       3                                                       
HET    FMT  A 206       3                                                       
HET    FMT  A 207       3                                                       
HET    FMT  A 208       3                                                       
HET    FMT  A 209       3                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     FMT FORMIC ACID                                                      
FORMUL   1  MSE    3(C5 H11 N O2 SE)                                            
FORMUL   2  FMT    9(C H2 O2)                                                   
FORMUL  11  HOH   *264(H2 O)                                                    
HELIX    1   1 ASP A    5  ASP A   17  1                                  13    
HELIX    2   2 PRO A   25  ASP A   28  5                                   4    
HELIX    3   3 ASN A   29  GLY A   42  1                                  14    
HELIX    4   4 ASN A   49  TRP A   61  1                                  13    
HELIX    5   5 SER A   66  GLN A   76  1                                  11    
HELIX    6   6 LEU A  100  LYS A  104  5                                   5    
HELIX    7   7 GLY A  115  GLN A  119  5                                   5    
HELIX    8   8 VAL A  126  TRP A  130  1                                   5    
SHEET    1   A 6 THR A  62  LYS A  63  0                                        
SHEET    2   A 6 ASN A 139  VAL A 142 -1  O  VAL A 142   N  THR A  62           
SHEET    3   A 6 VAL A  80  LEU A  84 -1  N  ILE A  81   O  TYR A 141           
SHEET    4   A 6 HIS A  91  VAL A  95 -1  O  VAL A  95   N  VAL A  80           
SHEET    5   A 6 MSE A 107  CYS A 110 -1  O  TRP A 109   N  VAL A  94           
SHEET    6   A 6 SER A 120  SER A 125 -1  O  SER A 120   N  CYS A 110           
SSBOND   1 CYS A    7    CYS A  148                          1555   1555  2.06  
LINK         C   PRO A  44                 N   MSE A  45     1555   1555  1.33  
LINK         C   MSE A  45                 N   PRO A  46     1555   1555  1.33  
LINK         C   ALA A  52                 N   MSE A  53     1555   1555  1.32  
LINK         C   MSE A  53                 N   VAL A  54     1555   1555  1.33  
LINK         C   PRO A 106                 N   MSE A 107     1555   1555  1.33  
LINK         C   MSE A 107                 N   CYS A 108     1555   1555  1.33  
CISPEP   1 SER A    3    LEU A    4          0        -1.69                     
SITE     1 AC1  8 LEU A  21  GLY A  48  ASN A  49  ARG A 137                    
SITE     2 AC1  8 FMT A 206  HOH A 313  HOH A 314  HOH A 404                    
SITE     1 AC2  6 SER A  60  TRP A  61  TYR A 143  SER A 144                    
SITE     2 AC2  6 HOH A 317  HOH A 471                                          
SITE     1 AC3  4 LEU A  41  GLY A  42  VAL A  43  SER A 147                    
SITE     1 AC4  5 TYR A  89  GLY A  90  PRO A 151  HOH A 302                    
SITE     2 AC4  5 HOH A 463                                                     
SITE     1 AC5  7 ALA A  65  SER A  66  LEU A 138  TYR A 140                    
SITE     2 AC5  7 HOH A 324  HOH A 375  HOH A 455                               
SITE     1 AC6 10 ASN A  49  LEU A  84  ARG A 137  ASN A 139                    
SITE     2 AC6 10 FMT A 201  HOH A 312  HOH A 320  HOH A 357                    
SITE     3 AC6 10 HOH A 362  HOH A 511                                          
SITE     1 AC7  7 PRO A  46  ARG A  47  FMT A 209  HOH A 333                    
SITE     2 AC7  7 HOH A 385  HOH A 497  HOH A 537                               
SITE     1 AC8  7 ALA A 116  LYS A 124  LEU A 145  ALA A 146                    
SITE     2 AC8  7 HOH A 420  HOH A 423  HOH A 504                               
SITE     1 AC9  3 ARG A  47  ARG A 152  FMT A 207                               
CRYST1   38.450   63.640   73.740  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      0.026008  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015713  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013561        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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