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Database: PDB
Entry: 1W13
LinkDB: 1W13
Original site: 1W13 
HEADER    HYDROLASE                               15-JUN-04   1W13              
TITLE     UROKINASE TYPE PLASMINOGEN ACTIVATOR                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UROKINASE-TYPE PLASMINOGEN ACTIVATOR;                      
COMPND   3 CHAIN: U;                                                            
COMPND   4 FRAGMENT: RESIDUES 179-425;                                          
COMPND   5 SYNONYM: U-PLASMINOGEN ACTIVATOR, UPA;                               
COMPND   6 EC: 3.4.21.73;                                                       
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_TAXID: 9606;                                                
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    UROKINASE, HYDROLASE, PLASMINOGEN ACTIVATOR                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    U.JACOB                                                               
REVDAT   3   22-MAY-19 1W13    1       REMARK                                   
REVDAT   2   24-FEB-09 1W13    1       VERSN                                    
REVDAT   1   20-MAY-08 1W13    0                                                
JRNL        AUTH   E.ZESLAWSKA,U.JACOB,A.SCHWEINITZ,G.COOMBS,W.BODE,E.MADISON   
JRNL        TITL   CRYSTALS OF UROKINASE TYPE PLASMINOGEN ACTIVATOR COMPLEXES   
JRNL        TITL 2 REVEAL THE BINDING MODE OF PEPTIDOMIMETIC INHIBITORS.        
JRNL        REF    J.MOL.BIOL.                   V. 328   109 2003              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   12684001                                                     
JRNL        DOI    10.1016/S0022-2836(03)00267-5                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 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 : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 200.00                         
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 10000.000                      
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 91.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 15318                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : FREE R-VALUE                    
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.201                           
REMARK   3   FREE R VALUE                     : 0.230                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.500                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 758                             
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            : 1952                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 43                                      
REMARK   3   SOLVENT ATOMS            : 85                                      
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) : 3.82400                                              
REMARK   3    B22 (A**2) : 0.35600                                              
REMARK   3    B33 (A**2) : -4.18100                                             
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  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) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.270                           
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        : 0.39                                                 
REMARK   3   BSOL        : 41.10                                                
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  : PROTEIN.PARAM                                  
REMARK   3  PARAMETER FILE  2  : DNA-RNA.PARAM                                  
REMARK   3  PARAMETER FILE  3  : WATER.PARAM                                    
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : 3802.PAR                                       
REMARK   3  PARAMETER FILE  6  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : 3802.TOP                                       
REMARK   3  TOPOLOGY FILE  6   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1W13 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 15-JUN-04.                  
REMARK 100 THE DEPOSITION ID IS D_1290020161.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 295                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15318                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 200.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.0                               
REMARK 200  DATA REDUNDANCY                : 3.700                              
REMARK 200  R MERGE                    (I) : 0.11000                            
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) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
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: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
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       26.52000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       41.16000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.47500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       41.16000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.52000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       27.47500            
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: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: U                                     
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 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    GLN U  27       58.33   -140.37                                   
REMARK 500    VAL U  41      -60.89   -106.13                                   
REMARK 500    SER U  54     -155.04   -147.02                                   
REMARK 500    PRO U  60C      24.53    -76.31                                   
REMARK 500    ASP U  97     -151.33    -95.81                                   
REMARK 500    TYR U 171     -105.92    -87.69                                   
REMARK 500    LYS U 243      -85.25    -71.75                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 700                                                                      
REMARK 700 SHEET                                                                
REMARK 700 DETERMINATION METHOD: DSSP                                           
REMARK 700 THE SHEETS PRESENTED AS "UA" IN EACH CHAIN ON SHEET RECORDS          
REMARK 700 BELOW IS ACTUALLY AN  8-STRANDED BARREL THIS IS REPRESENTED BY       
REMARK 700 A  9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS              
REMARK 700 ARE IDENTICAL.                                                       
REMARK 700 THE SHEETS PRESENTED AS "UB" IN EACH CHAIN ON SHEET RECORDS          
REMARK 700 BELOW IS ACTUALLY AN  7-STRANDED BARREL THIS IS REPRESENTED BY       
REMARK 700 A  8-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS              
REMARK 700 ARE IDENTICAL.                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SM1 U1245                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 U1246                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 U1247                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1C5W   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING,    
REMARK 900 SUB- MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR    
REMARK 900 RELATED ID: 1C5X   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING,    
REMARK 900 SUB- MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR    
REMARK 900 RELATED ID: 1C5Y   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING,    
REMARK 900 SUB- MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR    
REMARK 900 RELATED ID: 1C5Z   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING,    
REMARK 900 SUB- MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR    
REMARK 900 RELATED ID: 1EJN   RELATED DB: PDB                                   
REMARK 900 UROKINASE PLASMINOGEN ACTIVATOR B-CHAIN INHIBITOR COMPLEX            
REMARK 900 RELATED ID: 1F5K   RELATED DB: PDB                                   
REMARK 900 UROKINASE PLASMINOGEN ACTIVATOR B-CHAIN- BENZAMIDINE COMPLEX         
REMARK 900 RELATED ID: 1F5L   RELATED DB: PDB                                   
REMARK 900 UROKINASE PLASMINOGEN ACTIVATOR B-CHAIN- AMILORIDE COMPLEX           
REMARK 900 RELATED ID: 1F92   RELATED DB: PDB                                   
REMARK 900 UROKINASE PLASMINOGEN ACTIVATOR B CHAIN-UKI- 1D COMPLEX              
REMARK 900 RELATED ID: 1FV9   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN MICROUROKINASE IN COMPLEX WITH 2-AMINO-5- 
REMARK 900 HYDROXY-BENZIMIDAZOLE                                                
REMARK 900 RELATED ID: 1GI7   RELATED DB: PDB                                   
REMARK 900 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED  
REMARK 900 SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE                    
REMARK 900 RELATED ID: 1GI8   RELATED DB: PDB                                   
REMARK 900 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED  
REMARK 900 SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE                    
REMARK 900 RELATED ID: 1GI9   RELATED DB: PDB                                   
REMARK 900 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED  
REMARK 900 SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE                    
REMARK 900 RELATED ID: 1GJ7   RELATED DB: PDB                                   
REMARK 900 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OFSER190    
REMARK 900 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS                            
REMARK 900 RELATED ID: 1GJ8   RELATED DB: PDB                                   
REMARK 900 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OFSER190    
REMARK 900 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS                            
REMARK 900 RELATED ID: 1GJ9   RELATED DB: PDB                                   
REMARK 900 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OFSER190    
REMARK 900 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS                            
REMARK 900 RELATED ID: 1GJA   RELATED DB: PDB                                   
REMARK 900 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OFSER190    
REMARK 900 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS                            
REMARK 900 RELATED ID: 1GJB   RELATED DB: PDB                                   
REMARK 900 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OFSER190    
REMARK 900 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS                            
REMARK 900 RELATED ID: 1GJC   RELATED DB: PDB                                   
REMARK 900 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OFSER190    
REMARK 900 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS                            
REMARK 900 RELATED ID: 1GJD   RELATED DB: PDB                                   
REMARK 900 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OFSER190    
REMARK 900 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS                            
REMARK 900 RELATED ID: 1KDU   RELATED DB: PDB                                   
REMARK 900 PLASMINOGEN ACTIVATOR (UROKINASE-TYPE, KRINGLE DOMAIN) (U-PA K)      
REMARK 900 (NMR, MINIMIZED AVERAGE STRUCTURE)                                   
REMARK 900 RELATED ID: 1LMW   RELATED DB: PDB                                   
REMARK 900 LMW U-PA STRUCTURE COMPLEXED WITH EGRCMK (GLU-GLY-ARG CHLOROMETHYL   
REMARK 900 KETONE)                                                              
REMARK 900 RELATED ID: 1O3P   RELATED DB: PDB                                   
REMARK 900 ELABORATE MANIFOLD OF SHORT HYDROGEN BOND ARRAYS MEDIATINGBINDING    
REMARK 900 OF ACTIVE SITE- DIRECTED SERINE PROTEASE INHIBITORS                  
REMARK 900 RELATED ID: 1OWD   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1OWE   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1OWH   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1OWI   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1OWJ   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1OWK   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1SQA   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1SQO   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1SQT   RELATED DB: PDB                                   
REMARK 900 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE                  
REMARK 900 RELATED ID: 1URK   RELATED DB: PDB                                   
REMARK 900 PLASMINOGEN ACTIVATOR (UROKINASE-TYPE) (AMINO TERMINAL FRAGMENT)     
REMARK 900 (NMR, 15 STRUCTURES)                                                 
REMARK 900 RELATED ID: 1W0Z   RELATED DB: PDB                                   
REMARK 900 PLASMINOGEN ACTIVATOR (UROKINASE-TYPE)                               
REMARK 900 RELATED ID: 1W10   RELATED DB: PDB                                   
REMARK 900 PLASMINOGEN ACTIVATOR (UROKINASE-TYPE)                               
REMARK 900 RELATED ID: 1W11   RELATED DB: PDB                                   
REMARK 900 PLASMINOGEN ACTIVATOR (UROKINASE-TYPE)                               
REMARK 900 RELATED ID: 1W12   RELATED DB: PDB                                   
REMARK 900 PLASMINOGEN ACTIVATOR (UROKINASE-TYPE)                               
REMARK 900 RELATED ID: 1W14   RELATED DB: PDB                                   
REMARK 900 PLASMINOGEN ACTIVATOR (UROKINASE-TYPE)                               
DBREF  1W13 U   16   244  UNP    P00749   UROK_HUMAN     179    425             
SEQADV 1W13 SER U  122  UNP  P00749    CYS   299 CONFLICT                       
SEQRES   1 U  247  ILE ILE GLY GLY GLU PHE THR THR ILE GLU ASN GLN PRO          
SEQRES   2 U  247  TRP PHE ALA ALA ILE TYR ARG ARG HIS ARG GLY GLY SER          
SEQRES   3 U  247  VAL THR TYR VAL CYS GLY GLY SER LEU ILE SER PRO CYS          
SEQRES   4 U  247  TRP VAL ILE SER ALA THR HIS CYS PHE ILE ASP TYR PRO          
SEQRES   5 U  247  LYS LYS GLU ASP TYR ILE VAL TYR LEU GLY ARG SER ARG          
SEQRES   6 U  247  LEU ASN SER ASN THR GLN GLY GLU MET LYS PHE GLU VAL          
SEQRES   7 U  247  GLU ASN LEU ILE LEU HIS LYS ASP TYR SER ALA ASP THR          
SEQRES   8 U  247  LEU ALA HIS HIS ASN ASP ILE ALA LEU LEU LYS ILE ARG          
SEQRES   9 U  247  SER LYS GLU GLY ARG CYS ALA GLN PRO SER ARG THR ILE          
SEQRES  10 U  247  GLN THR ILE SER LEU PRO SER MET TYR ASN ASP PRO GLN          
SEQRES  11 U  247  PHE GLY THR SER CYS GLU ILE THR GLY PHE GLY LYS GLU          
SEQRES  12 U  247  ASN SER THR ASP TYR LEU TYR PRO GLU GLN LEU LYS MET          
SEQRES  13 U  247  THR VAL VAL LYS LEU ILE SER HIS ARG GLU CYS GLN GLN          
SEQRES  14 U  247  PRO HIS TYR TYR GLY SER GLU VAL THR THR LYS MET LEU          
SEQRES  15 U  247  CYS ALA ALA ASP PRO GLN TRP LYS THR ASP SER CYS GLN          
SEQRES  16 U  247  GLY ASP SER GLY GLY PRO LEU VAL CYS SER LEU GLN GLY          
SEQRES  17 U  247  ARG MET THR LEU THR GLY ILE VAL SER TRP GLY ARG GLY          
SEQRES  18 U  247  CYS ALA LEU LYS ASP LYS PRO GLY VAL TYR THR ARG VAL          
SEQRES  19 U  247  SER HIS PHE LEU PRO TRP ILE ARG SER HIS THR LYS GLU          
HET    SM1  U1245      33                                                       
HET    SO4  U1246       5                                                       
HET    SO4  U1247       5                                                       
HETNAM     SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)                   
HETNAM   2 SM1  METHYL]AMINO}BENZYL)-L-ALANINAMIDE                              
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  SM1    C21 H28 N6 O5 S                                              
FORMUL   3  SO4    2(O4 S 2-)                                                   
FORMUL   5  HOH   *85(H2 O)                                                     
HELIX    1   1 THR U   23  GLN U   27  5                                   5    
HELIX    2   2 ALA U   55  PHE U   59  5                                   5    
HELIX    3   3 LYS U   61  GLU U   62A 5                                   3    
HELIX    4   4 SER U  164  GLN U  169  1                                   6    
HELIX    5   5 TYR U  172  VAL U  176  5                                   5    
HELIX    6   6 PHE U  234  LYS U  243  1                                  10    
SHEET    1  UA 9 GLU U  20  PHE U  21  0                                        
SHEET    2  UA 9 LYS U 156  ILE U 163 -1  O  MET U 157   N  GLU U  20           
SHEET    3  UA 9 MET U 180  ALA U 184 -1  O  CYS U 182   N  ILE U 163           
SHEET    4  UA 9 GLY U 226  ARG U 230 -1  O  GLY U 226   N  ALA U 183           
SHEET    5  UA 9 ARG U 206  TRP U 215 -1  O  ILE U 212   N  THR U 229           
SHEET    6  UA 9 PRO U 198  LEU U 203 -1  O  LEU U 199   N  THR U 210           
SHEET    7  UA 9 SER U 135  GLY U 140 -1  O  GLU U 137   N  VAL U 200           
SHEET    8  UA 9 LYS U 156  ILE U 163  1  O  LYS U 156   N  GLY U 140           
SHEET    9  UA 9 GLU U  20  PHE U  21 -1  O  GLU U  20   N  MET U 157           
SHEET    1  UB 8 PHE U  30  ARG U  36  0                                        
SHEET    2  UB 8 VAL U  38  SER U  48 -1  O  THR U  39   N  ARG U  35           
SHEET    3  UB 8 TRP U  51  SER U  54 -1  O  TRP U  51   N  ILE U  47           
SHEET    4  UB 8 ALA U 104  ARG U 109 -1  O  ALA U 104   N  SER U  54           
SHEET    5  UB 8 MET U  81  LEU U  90 -1  O  GLU U  84   N  ARG U 109           
SHEET    6  UB 8 TYR U  64  LEU U  68 -1  O  TYR U  64   N  VAL U  85           
SHEET    7  UB 8 PHE U  30  ARG U  36 -1  O  ALA U  32   N  TYR U  67           
SHEET    8  UB 8 PHE U  30  ARG U  36  0                                        
SHEET    1  UC 2 SER U  95  ALA U  96  0                                        
SHEET    2  UC 2 HIS U  99  HIS U 100 -1  O  HIS U 100   N  SER U  95           
SSBOND   1 CYS U   42    CYS U   58                          1555   1555  2.02  
SSBOND   2 CYS U   50    CYS U  111                          1555   1555  2.03  
SSBOND   3 CYS U  136    CYS U  201                          1555   1555  2.03  
SSBOND   4 CYS U  168    CYS U  182                          1555   1555  2.02  
SSBOND   5 CYS U  191    CYS U  220                          1555   1555  2.03  
SITE     1 AC1 17 LEU U  97B HIS U  99  ASP U 189  SER U 190                    
SITE     2 AC1 17 CYS U 191  GLN U 192  SER U 195  SER U 214                    
SITE     3 AC1 17 TRP U 215  GLY U 216  GLY U 219  CYS U 220                    
SITE     4 AC1 17 LYS U 224  GLY U 226  SO4 U1247  HOH U2074                    
SITE     5 AC1 17 HOH U2085                                                     
SITE     1 AC2  7 LYS U  61  HIS U 100  THR U 177  LYS U 179                    
SITE     2 AC2  7 MET U 180  HOH U2066  HOH U2084                               
SITE     1 AC3  7 VAL U  41  HIS U  57  GLN U 192  GLY U 193                    
SITE     2 AC3  7 SER U 195  SM1 U1245  HOH U2085                               
CRYST1   53.040   54.950   82.320  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      0.018854  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.018198  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012148        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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