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Database: PDB
Entry: 1EJA
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HEADER    HYDROLASE/INHIBITOR                     02-MAR-00   1EJA              
TITLE     STRUCTURE OF PORCINE TRYPSIN COMPLEXED WITH BDELLASTASIN,             
TITLE    2 AN ANTISTASIN-TYPE INHIBITOR                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRYPSIN;                                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.4.21.4;                                                        
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: BDELLASTASIN;                                              
COMPND   7 CHAIN: B;                                                            
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SUS SCROFA;                                     
SOURCE   3 ORGANISM_COMMON: PIG;                                                
SOURCE   4 ORGANISM_TAXID: 9823;                                                
SOURCE   5 TISSUE: PANCREAS;                                                    
SOURCE   6 OTHER_DETAILS: LYOPHILIZED PORCINE PANCREATIC B-TRYPSIN              
SOURCE   7 TYPEIX (E.C. 3.4.21.4) PURCHASED FROM SIGMA.;                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS;                             
SOURCE  10 ORGANISM_COMMON: MEDICINAL LEECH;                                    
SOURCE  11 ORGANISM_TAXID: 6421;                                                
SOURCE  12 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;                         
SOURCE  13 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST;                             
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 4932;                                       
SOURCE  15 EXPRESSION_SYSTEM_STRAIN: S78;                                       
SOURCE  16 EXPRESSION_SYSTEM_VECTOR: PVT102U/ALPHA                              
KEYWDS    COMPLEX (HYDROLASE/INHIBITOR), HYDROLASE, INHIBITOR,                  
KEYWDS   2 BDELLASTASIN, ANTISTASIN, TRYPSIN                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    U.RESTER,M.MOSER,R.HUBER,W.BODE                                       
REVDAT   3   24-FEB-09 1EJA    1       VERSN                                    
REVDAT   2   01-APR-03 1EJA    1       JRNL                                     
REVDAT   1   02-MAR-01 1EJA    0                                                
JRNL        AUTH   U.RESTER,M.MOSER,R.HUBER,W.BODE                              
JRNL        TITL   L-ISOASPARTATE 115 OF PORCINE BETA-TRYPSIN                   
JRNL        TITL 2 PROMOTES CRYSTALLIZATION OF ITS COMPLEX WITH                 
JRNL        TITL 3 BDELLASTASIN.                                                
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  56   581 2000              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   10771427                                                     
JRNL        DOI    10.1107/S0907444900003048                                    
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   U.RESTER,W.BODE,M.MOSER,M.A.PARRY,R.HUBER,                   
REMARK   1  AUTH 2 E.AUERSWALD                                                  
REMARK   1  TITL   STRUCTURE OF THE COMPLEX OF THE ANTISTASIN-TYPE              
REMARK   1  TITL 2 INHIBITOR BDELLASTASIN WITH TRYPSIN AND MODELLING            
REMARK   1  TITL 3 OF THE BDELLASTASIN-MICROPLASMIN SYSTEM                      
REMARK   1  REF    J.MOL.BIOL.                   V. 293    93 1999              
REMARK   1  REFN                   ISSN 0022-2836                               
REMARK   1  DOI    10.1006/JMBI.1999.3162                                       
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   M.MOSER,E.AUERSWALD,R.MENTELE,C.ECKERSKORN,H.FRITZ,          
REMARK   1  AUTH 2 E.FINK                                                       
REMARK   1  TITL   BDELLASTASIN, A SERINE PROTEASE INHIBITOR OF THE             
REMARK   1  TITL 2 ANTISTASIN FAMILY FROM THE MEDICAL LEECH (HIRUDO             
REMARK   1  TITL 3 MEDICINALIS) - PRIMARY STRUCTURE, EXPRESSION IN              
REMARK   1  TITL 4 YEAST, AND CHARACTERIZATION OF NATIVE AND                    
REMARK   1  TITL 5 RECOMBINANT INHIBITOR.                                       
REMARK   1  REF    EUR.J.BIOCHEM.                V. 253   212 1998              
REMARK   1  REFN                   ISSN 0014-2956                               
REMARK   1  DOI    10.1046/J.1432-1327.1998.2530212.X                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 7989                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.191                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 848                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2492                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 255                                     
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.007                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.55                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1EJA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-MAR-00.                  
REMARK 100 THE RCSB ID CODE IS RCSB010632.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-JUN-98                          
REMARK 200  TEMPERATURE           (KELVIN) : 277                                
REMARK 200  PH                             : 7.7                                
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 RU200                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (AGROVATA, ROTAVATA)          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 8636                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 34.900                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : 0.09400                            
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) : 2.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.85                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.35300                            
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: NULL                         
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.85                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.45                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 4.0 M NA-FORMATE, PH 7.7, VAPOR          
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 298K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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       59.74000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       35.01000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       35.01000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       29.87000            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       35.01000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       35.01000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       89.61000            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       35.01000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       35.01000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       29.87000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       35.01000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       35.01000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       89.61000            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       59.74000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1450 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 12080 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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     PHE B     1                                                      
REMARK 465     ASP B     2                                                      
REMARK 465     VAL B     3                                                      
REMARK 465     ASN B     4                                                      
REMARK 465     SER B     5                                                      
REMARK 465     HIS B     6                                                      
REMARK 475                                                                      
REMARK 475 ZERO OCCUPANCY RESIDUES                                              
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY.             
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT                
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;                      
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE)          
REMARK 475   M RES C SSEQI                                                      
REMARK 475     SER A  147                                                       
REMARK 475     GLY A  148                                                       
REMARK 475     THR B    7                                                       
REMARK 475     THR B    8                                                       
REMARK 475     PRO B    9                                                       
REMARK 475     CYS B   10                                                       
REMARK 475     PRO B   12                                                       
REMARK 475     VAL B   13                                                       
REMARK 475     THR B   14                                                       
REMARK 475     CYS B   15                                                       
REMARK 475     SER B   16                                                       
REMARK 475     GLY B   17                                                       
REMARK 475     ALA B   18                                                       
REMARK 475     GLN B   19                                                       
REMARK 475     MET B   20                                                       
REMARK 475     CYS B   21                                                       
REMARK 475     GLU B   22                                                       
REMARK 475     VAL B   23                                                       
REMARK 475     ASP B   24                                                       
REMARK 475     LYS B   25                                                       
REMARK 475     CYS B   26                                                       
REMARK 475     VAL B   27                                                       
REMARK 475     SER B   29                                                       
REMARK 475     CYS B   37                                                       
REMARK 475     GLU B   38                                                       
REMARK 475     GLY B   40                                                       
REMARK 475     LYS B   42                                                       
REMARK 475     LYS B   43                                                       
REMARK 475     ASP B   44                                                       
REMARK 475     ASP B   45                                                       
REMARK 475     ASN B   46                                                       
REMARK 475     GLY B   47                                                       
REMARK 475     ILE B   53                                                       
REMARK 475     CYS B   54                                                       
REMARK 475     ALA B   55                                                       
REMARK 475     ASP B   56                                                       
REMARK 475     ALA B   57                                                       
REMARK 475     PRO B   58                                                       
REMARK 475     GLN B   59                                                       
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     SER A   61   OG                                                  
REMARK 480     ARG A   62   CG    CD    NE    CZ    NH1                         
REMARK 480     ARG A  117   NE    CZ    NH1   NH2                               
REMARK 480     SER A  122   OG                                                  
REMARK 480     ARG A  125   NE    CZ    NH1                                     
REMARK 480     LYS A  145   CG    CD    CE    NZ                                
REMARK 480     SER A  146   CB    OG                                            
REMARK 480     GLU A  186   CG    CD    OE1   OE2                               
REMARK 480     TYR A  217   OH                                                  
REMARK 480     LYS A  222   CG    CD    CE    NZ                                
REMARK 480     ASN A  236   OD1   ND2                                           
REMARK 480     GLY B   11   CA    C     O                                       
REMARK 480     CYS B   28   N     CA    C     O                                 
REMARK 480     ASP B   30   N     CA    CB    CG    OD1   OD2                   
REMARK 480     VAL B   35   CB    CG1   CG2                                     
REMARK 480     HIS B   39   N     C     O     CG    ND1   CD2   CE1             
REMARK 480     HIS B   39   NE2                                                 
REMARK 480     PHE B   41   N     CA    C     O     CB                          
REMARK 480     CYS B   48   N     CA    C     O                                 
REMARK 480     GLU B   49   N     CA    CB    CG    CD    OE1   OE2             
REMARK 480     TYR B   50   CB    CG    CD1   CD2   CE1   CE2   CZ              
REMARK 480     TYR B   50   OH                                                  
REMARK 480     ALA B   51   CB                                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    ILE A    73     O    HOH A   319              2.15            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    CYS B  28   N   -  CA  -  C   ANGL. DEV. =  19.1 DEGREES          
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    ASN A  25       28.90     49.69                                   
REMARK 500    ILE A  27       68.32   -118.87                                   
REMARK 500    SER A  37       66.76   -153.32                                   
REMARK 500    SER A  49      -29.97    -32.48                                   
REMARK 500    HIS A  71      -48.15   -138.79                                   
REMARK 500    ASN A 115     -129.82   -122.72                                   
REMARK 500    ASN A 223       12.28     56.59                                   
REMARK 500    THR B   8      134.80    176.87                                   
REMARK 500    CYS B  10      115.07   -163.95                                   
REMARK 500    VAL B  23      -77.34     59.97                                   
REMARK 500    VAL B  27     -156.55    169.35                                   
REMARK 500    CYS B  28      -44.96     76.84                                   
REMARK 500    SER B  29      144.26     70.03                                   
REMARK 500    LYS B  34       43.45    -90.69                                   
REMARK 500    ASP B  44      124.36   -172.92                                   
REMARK 500    ASP B  45      -66.31     94.61                                   
REMARK 500    CYS B  48     -162.12     56.73                                   
REMARK 500    ALA B  51      -73.66    -47.16                                   
REMARK 500    PRO B  58     -175.21    -62.25                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 263        DISTANCE =  7.26 ANGSTROMS                       
REMARK 525    HOH A 288        DISTANCE =  5.26 ANGSTROMS                       
REMARK 525    HOH A 292        DISTANCE =  7.22 ANGSTROMS                       
REMARK 525    HOH A 311        DISTANCE =  5.17 ANGSTROMS                       
REMARK 525    HOH A 312        DISTANCE =  5.11 ANGSTROMS                       
REMARK 525    HOH A 317        DISTANCE =  6.58 ANGSTROMS                       
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                              NA A 246  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN A  72   O                                                      
REMARK 620 2 VAL A  75   O    80.4                                              
REMARK 620 3 GLU A  80   OE2 155.2  76.6                                        
REMARK 620 4 GLU A  70   OE1 100.2 118.9  83.3                                  
REMARK 620 5 GLU A  77   OE1  96.5 114.4 101.2 126.0                            
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 NA A 246                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1C9P   RELATED DB: PDB                                   
REMARK 900 1C9P CONTAINS THE SAME PROTEIN IN ANOTHER SPACEGROUP                 
REMARK 900 RELATED ID: 1C9T   RELATED DB: PDB                                   
REMARK 900 1C9T CONTAINS THE SAME INHIBITOR (BDELLASTASIN) COMPLEXED            
REMARK 900 WITH BOVINE TRYPSIN                                                  
DBREF  1EJA A   16   245  UNP    P00761   TRYP_PIG         9    231             
DBREF  1EJA B    1    59  UNP    P82107   BDEL_HIRME       1     59             
SEQRES   1 A  223  ILE VAL GLY GLY TYR THR CYS ALA ALA ASN SER ILE PRO          
SEQRES   2 A  223  TYR GLN VAL SER LEU ASN SER GLY SER HIS PHE CYS GLY          
SEQRES   3 A  223  GLY SER LEU ILE ASN SER GLN TRP VAL VAL SER ALA ALA          
SEQRES   4 A  223  HIS CYS TYR LYS SER ARG ILE GLN VAL ARG LEU GLY GLU          
SEQRES   5 A  223  HIS ASN ILE ASP VAL LEU GLU GLY ASN GLU GLN PHE ILE          
SEQRES   6 A  223  ASN ALA ALA LYS ILE ILE THR HIS PRO ASN PHE ASN GLY          
SEQRES   7 A  223  ASN THR LEU ASP ASN ASP ILE MET LEU ILE LYS LEU SER          
SEQRES   8 A  223  SER PRO ALA THR LEU ASN SER ARG VAL ALA THR VAL SER          
SEQRES   9 A  223  LEU PRO ARG SER CYS ALA ALA ALA GLY THR GLU CYS LEU          
SEQRES  10 A  223  ILE SER GLY TRP GLY ASN THR LYS SER SER GLY SER SER          
SEQRES  11 A  223  TYR PRO SER LEU LEU GLN CYS LEU LYS ALA PRO VAL LEU          
SEQRES  12 A  223  SER ASP SER SER CYS LYS SER SER TYR PRO GLY GLN ILE          
SEQRES  13 A  223  THR GLY ASN MET ILE CYS VAL GLY PHE LEU GLU GLY GLY          
SEQRES  14 A  223  LYS ASP SER CYS GLN GLY ASP SER GLY GLY PRO VAL VAL          
SEQRES  15 A  223  CYS ASN GLY GLN LEU GLN GLY ILE VAL SER TRP GLY TYR          
SEQRES  16 A  223  GLY CYS ALA GLN LYS ASN LYS PRO GLY VAL TYR THR LYS          
SEQRES  17 A  223  VAL CYS ASN TYR VAL ASN TRP ILE GLN GLN THR ILE ALA          
SEQRES  18 A  223  ALA ASN                                                      
SEQRES   1 B   59  PHE ASP VAL ASN SER HIS THR THR PRO CYS GLY PRO VAL          
SEQRES   2 B   59  THR CYS SER GLY ALA GLN MET CYS GLU VAL ASP LYS CYS          
SEQRES   3 B   59  VAL CYS SER ASP LEU HIS CYS LYS VAL LYS CYS GLU HIS          
SEQRES   4 B   59  GLY PHE LYS LYS ASP ASP ASN GLY CYS GLU TYR ALA CYS          
SEQRES   5 B   59  ILE CYS ALA ASP ALA PRO GLN                                  
HET     NA  A 246       1                                                       
HETNAM      NA SODIUM ION                                                       
FORMUL   3   NA    NA 1+                                                        
FORMUL   4  HOH   *85(H2 O)                                                     
HELIX    1   1 ALA A   55  TYR A   59  5                                   5    
HELIX    2   2 SER A  164  TYR A  172  1                                   9    
HELIX    3   3 TYR A  234  ALA A  244  1                                  11    
SHEET    1   A 7 MET A 180  VAL A 183  0                                        
SHEET    2   A 7 GLY A 226  LYS A 230 -1  O  GLY A 226   N  VAL A 183           
SHEET    3   A 7 GLN A 204  TYR A 217 -1  O  ILE A 212   N  THR A 229           
SHEET    4   A 7 PRO A 198  CYS A 201 -1  O  VAL A 199   N  GLN A 210           
SHEET    5   A 7 GLU A 135  GLY A 140 -1  N  LEU A 137   O  VAL A 200           
SHEET    6   A 7 GLN A 156  PRO A 161 -1  N  GLN A 156   O  GLY A 140           
SHEET    7   A 7 TYR A  20  THR A  21 -1  O  TYR A  20   N  CYS A 157           
SHEET    1   B 4 MET A 180  VAL A 183  0                                        
SHEET    2   B 4 GLY A 226  LYS A 230 -1  O  GLY A 226   N  VAL A 183           
SHEET    3   B 4 GLN A 204  TYR A 217 -1  O  ILE A 212   N  THR A 229           
SHEET    4   B 4 LEU B  31  CYS B  33 -1  O  HIS B  32   N  GLY A 216           
SHEET    1   C 7 GLN A  30  ASN A  34  0                                        
SHEET    2   C 7 HIS A  40  ASN A  48 -1  N  PHE A  41   O  LEU A  33           
SHEET    3   C 7 TRP A  51  SER A  54 -1  N  TRP A  51   O  ASN A  48           
SHEET    4   C 7 MET A 104  LEU A 108 -1  N  MET A 104   O  SER A  54           
SHEET    5   C 7 GLN A  81  THR A  90 -1  N  ALA A  86   O  LYS A 107           
SHEET    6   C 7 GLN A  64  LEU A  67 -1  N  VAL A  65   O  ILE A  83           
SHEET    7   C 7 GLN A  30  ASN A  34 -1  O  SER A  32   N  ARG A  66           
SHEET    1   D 2 THR B   8  CYS B  10  0                                        
SHEET    2   D 2 VAL B  13  CYS B  15 -1  O  VAL B  13   N  CYS B  10           
SHEET    1   E 2 MET B  20  GLU B  22  0                                        
SHEET    2   E 2 LYS B  25  VAL B  27 -1  O  LYS B  25   N  GLU B  22           
SSBOND   1 CYS A   22    CYS A  157                          1555   1555  2.02  
SSBOND   2 CYS A   42    CYS A   58                          1555   1555  2.03  
SSBOND   3 CYS A  128    CYS A  232                          1555   1555  2.03  
SSBOND   4 CYS A  136    CYS A  201                          1555   1555  2.03  
SSBOND   5 CYS A  168    CYS A  182                          1555   1555  2.02  
SSBOND   6 CYS A  191    CYS A  220                          1555   1555  2.03  
SSBOND   7 CYS B   10    CYS B   21                          1555   1555  2.02  
SSBOND   8 CYS B   15    CYS B   26                          1555   1555  2.03  
SSBOND   9 CYS B   28    CYS B   48                          1555   1555  2.02  
SSBOND  10 CYS B   33    CYS B   52                          1555   1555  2.03  
SSBOND  11 CYS B   37    CYS B   54                          1555   1555  2.03  
LINK        NA    NA A 246                 O   ASN A  72     1555   1555  2.31  
LINK        NA    NA A 246                 O   VAL A  75     1555   1555  2.41  
LINK        NA    NA A 246                 OE2 GLU A  80     1555   1555  2.42  
LINK        NA    NA A 246                 OE1 GLU A  70     1555   1555  2.53  
LINK         OE1 GLU A  77                NA    NA A 246     1555   1555  2.88  
SITE     1 AC1  5 GLU A  70  ASN A  72  VAL A  75  GLU A  77                    
SITE     2 AC1  5 GLU A  80                                                     
CRYST1   70.020   70.020  119.480  90.00  90.00  90.00 P 41 21 2     8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.014282  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014282  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008370        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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