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Database: PDB
Entry: 4RIU
LinkDB: 4RIU
Original site: 4RIU 
HEADER    LYASE/LYASE INHIBITOR                   07-OCT-14   4RIU              
TITLE     A CARBONIC ANHYDRASE IX MIMIC IN COMPLEX WITH A SACCHARIN-BASED       
TITLE    2 INHIBITOR                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CARBONIC ANHYDRASE 2;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CARBONATE DEHYDRATASE II, CARBONIC ANHYDRASE C, CAC,        
COMPND   5 CARBONIC ANHYDRASE II, CA-II;                                        
COMPND   6 EC: 4.2.1.1;                                                         
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CA2;                                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21DE3                                    
KEYWDS    CARBONIC ANHYDRASE FOLD, REVERSIBLE HYDRATION OF CO2, ACTIVE SITE     
KEYWDS   2 POINT MUTATIONS, CYTOSOLIC, LYASE-LYASE INHIBITOR COMPLEX            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.P.MAHON,R.MCKENNA                                                   
REVDAT   3   20-SEP-23 4RIU    1       REMARK SEQADV LINK                       
REVDAT   2   25-FEB-15 4RIU    1       JRNL                                     
REVDAT   1   04-FEB-15 4RIU    0                                                
JRNL        AUTH   B.P.MAHON,A.M.HENDON,J.M.DRISCOLL,G.M.RANKIN,S.A.POULSEN,    
JRNL        AUTH 2 C.T.SUPURAN,R.MCKENNA                                        
JRNL        TITL   SACCHARIN: A LEAD COMPOUND FOR STRUCTURE-BASED DRUG DESIGN   
JRNL        TITL 2 OF CARBONIC ANHYDRASE IX INHIBITORS.                         
JRNL        REF    BIOORG.MED.CHEM.              V.  23   849 2015              
JRNL        REFN                   ISSN 0968-0896                               
JRNL        PMID   25614109                                                     
JRNL        DOI    10.1016/J.BMC.2014.12.030                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.9_1692)                     
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) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.86                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 27169                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.153                           
REMARK   3   R VALUE            (WORKING SET) : 0.151                           
REMARK   3   FREE R VALUE                     : 0.176                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.010                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1361                            
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 19.8602 -  3.5499    0.99     2809   151  0.1417 0.1527        
REMARK   3     2  3.5499 -  2.8202    0.98     2702   141  0.1548 0.1774        
REMARK   3     3  2.8202 -  2.4645    0.96     2647   142  0.1603 0.1875        
REMARK   3     4  2.4645 -  2.2395    0.96     2613   148  0.1517 0.1689        
REMARK   3     5  2.2395 -  2.0792    0.94     2594   128  0.1425 0.1925        
REMARK   3     6  2.0792 -  1.9567    0.93     2552   131  0.1445 0.1694        
REMARK   3     7  1.9567 -  1.8588    0.91     2510   127  0.1423 0.1901        
REMARK   3     8  1.8588 -  1.7779    0.91     2474   133  0.1649 0.2104        
REMARK   3     9  1.7779 -  1.7095    0.91     2466   127  0.1758 0.1988        
REMARK   3    10  1.7095 -  1.6505    0.90     2441   133  0.1951 0.2419        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
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)     : 0.160            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.680           
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      :  0.006           2205                                  
REMARK   3   ANGLE     :  1.118           3003                                  
REMARK   3   CHIRALITY :  0.048            316                                  
REMARK   3   PLANARITY :  0.005            385                                  
REMARK   3   DIHEDRAL  : 13.235            800                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ALL                                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.3799  -1.3636  85.6690              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1000 T22:   0.0988                                     
REMARK   3      T33:   0.0980 T12:   0.0004                                     
REMARK   3      T13:   0.0026 T23:   0.0004                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7208 L22:   0.6603                                     
REMARK   3      L33:   0.4883 L12:  -0.0056                                     
REMARK   3      L13:   0.0866 L23:  -0.0348                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0079 S12:  -0.0394 S13:   0.0080                       
REMARK   3      S21:  -0.0431 S22:   0.0199 S23:  -0.0034                       
REMARK   3      S31:  -0.0019 S32:   0.0166 S33:   0.0000                       
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 4RIU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-OCT-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000087399.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-JUN-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH3R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : VARIMAX OPTICS                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27169                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 19.870                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.66                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 3KS3                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.50                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.6 M SODIUM CITRATE, 50MM TRIS, PH      
REMARK 280  7.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298.0K              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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       20.60750            
REMARK 290   SMTRY3   2  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     MET A     1                                                      
REMARK 465     SER 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    ARG A  27       58.66   -143.33                                   
REMARK 500    SER A  65     -169.93   -160.30                                   
REMARK 500    LYS A 111       -3.36     72.87                                   
REMARK 500    ASN A 244       50.84    -93.96                                   
REMARK 500    LYS A 252     -136.85     52.84                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 301  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  94   NE2                                                    
REMARK 620 2 HIS A  96   NE2 105.2                                              
REMARK 620 3 HIS A 119   ND1 112.7 102.3                                        
REMARK 620 4 3QR A 305   NAZ  99.5 120.9 116.1                                  
REMARK 620 5 3QR A 305   OBD  70.4  83.1 172.4  56.3                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 3QR A 305                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4RIV   RELATED DB: PDB                                   
DBREF  4RIU A    1   261  UNP    P00918   CAH2_HUMAN       1    260             
SEQADV 4RIU SER A   65  UNP  P00918    ALA    65 ENGINEERED MUTATION            
SEQADV 4RIU GLN A   67  UNP  P00918    ASN    67 ENGINEERED MUTATION            
SEQADV 4RIU THR A   69  UNP  P00918    GLU    69 ENGINEERED MUTATION            
SEQADV 4RIU LEU A   91  UNP  P00918    ILE    91 ENGINEERED MUTATION            
SEQADV 4RIU VAL A  131  UNP  P00918    PHE   130 ENGINEERED MUTATION            
SEQADV 4RIU GLU A  170  UNP  P00918    LYS   169 ENGINEERED MUTATION            
SEQADV 4RIU ALA A  204  UNP  P00918    LEU   203 ENGINEERED MUTATION            
SEQRES   1 A  260  MET SER HIS HIS TRP GLY TYR GLY LYS HIS ASN GLY PRO          
SEQRES   2 A  260  GLU HIS TRP HIS LYS ASP PHE PRO ILE ALA LYS GLY GLU          
SEQRES   3 A  260  ARG GLN SER PRO VAL ASP ILE ASP THR HIS THR ALA LYS          
SEQRES   4 A  260  TYR ASP PRO SER LEU LYS PRO LEU SER VAL SER TYR ASP          
SEQRES   5 A  260  GLN ALA THR SER LEU ARG ILE LEU ASN ASN GLY HIS SER          
SEQRES   6 A  260  PHE GLN VAL THR PHE ASP ASP SER GLN ASP LYS ALA VAL          
SEQRES   7 A  260  LEU LYS GLY GLY PRO LEU ASP GLY THR TYR ARG LEU LEU          
SEQRES   8 A  260  GLN PHE HIS PHE HIS TRP GLY SER LEU ASP GLY GLN GLY          
SEQRES   9 A  260  SER GLU HIS THR VAL ASP LYS LYS LYS TYR ALA ALA GLU          
SEQRES  10 A  260  LEU HIS LEU VAL HIS TRP ASN THR LYS TYR GLY ASP VAL          
SEQRES  11 A  260  GLY LYS ALA VAL GLN GLN PRO ASP GLY LEU ALA VAL LEU          
SEQRES  12 A  260  GLY ILE PHE LEU LYS VAL GLY SER ALA LYS PRO GLY LEU          
SEQRES  13 A  260  GLN LYS VAL VAL ASP VAL LEU ASP SER ILE LYS THR GLU          
SEQRES  14 A  260  GLY LYS SER ALA ASP PHE THR ASN PHE ASP PRO ARG GLY          
SEQRES  15 A  260  LEU LEU PRO GLU SER LEU ASP TYR TRP THR TYR PRO GLY          
SEQRES  16 A  260  SER LEU THR THR PRO PRO LEU ALA GLU CYS VAL THR TRP          
SEQRES  17 A  260  ILE VAL LEU LYS GLU PRO ILE SER VAL SER SER GLU GLN          
SEQRES  18 A  260  VAL LEU LYS PHE ARG LYS LEU ASN PHE ASN GLY GLU GLY          
SEQRES  19 A  260  GLU PRO GLU GLU LEU MET VAL ASP ASN TRP ARG PRO ALA          
SEQRES  20 A  260  GLN PRO LEU LYS ASN ARG GLN ILE LYS ALA SER PHE LYS          
HET     ZN  A 301       1                                                       
HET    GOL  A 302       6                                                       
HET    GOL  A 303       6                                                       
HET    GOL  A 304       6                                                       
HET    3QR  A 305      30                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     GOL GLYCEROL                                                         
HETNAM     3QR [1-(1,1-DIOXIDO-3-OXO-2,3-DIHYDRO-1,2-BENZOTHIAZOL-6-            
HETNAM   2 3QR  YL)-1H-1,2,3-TRIAZOL-4-YL]METHYL ALPHA-L-IDOPYRANOSIDE          
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2   ZN    ZN 2+                                                        
FORMUL   3  GOL    3(C3 H8 O3)                                                  
FORMUL   6  3QR    C16 H18 N4 O9 S                                              
FORMUL   7  HOH   *187(H2 O)                                                    
HELIX    1   1 HIS A   15  ASP A   19  5                                   5    
HELIX    2   2 PHE A   20  GLY A   25  5                                   6    
HELIX    3   3 LYS A  127  GLY A  129  5                                   3    
HELIX    4   4 ASP A  130  VAL A  135  1                                   6    
HELIX    5   5 LYS A  154  GLY A  156  5                                   3    
HELIX    6   6 LEU A  157  LEU A  164  1                                   8    
HELIX    7   7 ASP A  165  LYS A  168  5                                   4    
HELIX    8   8 ASP A  180  LEU A  185  5                                   6    
HELIX    9   9 SER A  219  ARG A  227  1                                   9    
SHEET    1   A 2 ASP A  32  ILE A  33  0                                        
SHEET    2   A 2 THR A 108  VAL A 109  1  O  THR A 108   N  ILE A  33           
SHEET    1   B10 LYS A  39  TYR A  40  0                                        
SHEET    2   B10 LYS A 257  ALA A 258  1  O  ALA A 258   N  LYS A  39           
SHEET    3   B10 TYR A 191  GLY A 196 -1  N  THR A 193   O  LYS A 257           
SHEET    4   B10 VAL A 207  LEU A 212 -1  O  VAL A 207   N  GLY A 196           
SHEET    5   B10 LEU A 141  VAL A 150  1  N  GLY A 145   O  LEU A 212           
SHEET    6   B10 ALA A 116  ASN A 124 -1  N  LEU A 118   O  ILE A 146           
SHEET    7   B10 TYR A  88  TRP A  97 -1  N  LEU A  91   O  VAL A 121           
SHEET    8   B10 PHE A  66  PHE A  70 -1  N  PHE A  70   O  LEU A  91           
SHEET    9   B10 SER A  56  ASN A  61 -1  N  LEU A  57   O  THR A  69           
SHEET   10   B10 SER A 173  ASP A 175 -1  O  ALA A 174   N  ILE A  59           
SHEET    1   C 6 LEU A  47  SER A  50  0                                        
SHEET    2   C 6 VAL A  78  GLY A  81 -1  O  LYS A  80   N  SER A  48           
SHEET    3   C 6 TYR A  88  TRP A  97 -1  O  TYR A  88   N  LEU A  79           
SHEET    4   C 6 ALA A 116  ASN A 124 -1  O  VAL A 121   N  LEU A  91           
SHEET    5   C 6 LEU A 141  VAL A 150 -1  O  ILE A 146   N  LEU A 118           
SHEET    6   C 6 ILE A 216  VAL A 218  1  O  ILE A 216   N  PHE A 147           
LINK         NE2 HIS A  94                ZN    ZN A 301     1555   1555  1.97  
LINK         NE2 HIS A  96                ZN    ZN A 301     1555   1555  2.03  
LINK         ND1 HIS A 119                ZN    ZN A 301     1555   1555  2.05  
LINK        ZN    ZN A 301                 NAZ 3QR A 305     1555   1555  1.88  
LINK        ZN    ZN A 301                 OBD 3QR A 305     1555   1555  2.67  
CISPEP   1 SER A   29    PRO A   30          0        -2.50                     
CISPEP   2 PRO A  201    PRO A  202          0        11.79                     
SITE     1 AC1  4 HIS A  94  HIS A  96  HIS A 119  3QR A 305                    
SITE     1 AC2  5 TYR A   7  ASP A 243  TRP A 245  PRO A 247                    
SITE     2 AC2  5 HOH A 494                                                     
SITE     1 AC3  3 TYR A 114  LYS A 213  PRO A 215                               
SITE     1 AC4  3 ASN A 253  ARG A 254  GLN A 255                               
SITE     1 AC5 15 GLN A  67  LEU A  91  GLN A  92  HIS A  94                    
SITE     2 AC5 15 HIS A  96  HIS A 119  VAL A 121  VAL A 131                    
SITE     3 AC5 15 LEU A 141  VAL A 143  LEU A 198  THR A 199                    
SITE     4 AC5 15 THR A 200   ZN A 301  HOH A 453                               
CRYST1   41.996   41.215   71.834  90.00 103.83  90.00 P 1 21 1      2          
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      0.023812  0.000000  0.005862        0.00000                         
SCALE2      0.000000  0.024263  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014337        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system