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Database: PDB
Entry: 1LDT
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HEADER    COMPLEX (HYDROLASE/INHIBITOR)           15-MAY-97   1LDT              
TITLE     COMPLEX OF LEECH-DERIVED TRYPTASE INHIBITOR WITH PORCINE              
TITLE    2 TRYPSIN                                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRYPSIN;                                                   
COMPND   3 CHAIN: T;                                                            
COMPND   4 EC: 3.4.21.4;                                                        
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: TRYPTASE INHIBITOR;                                        
COMPND   7 CHAIN: L;                                                            
COMPND   8 SYNONYM: LDTI;                                                       
COMPND   9 ENGINEERED: YES;                                                     
COMPND  10 OTHER_DETAILS: LEECH-DERIVED TRYPTASE INHIBITOR                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SUS SCROFA;                                     
SOURCE   3 ORGANISM_COMMON: PIG;                                                
SOURCE   4 ORGANISM_TAXID: 9823;                                                
SOURCE   5 ORGAN: BEAN;                                                         
SOURCE   6 MOL_ID: 2;                                                           
SOURCE   7 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS;                             
SOURCE   8 ORGANISM_COMMON: MEDICINAL LEECH;                                    
SOURCE   9 ORGANISM_TAXID: 6421;                                                
SOURCE  10 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;                         
SOURCE  11 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST;                             
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 4932;                                       
SOURCE  13 EXPRESSION_SYSTEM_STRAIN: S-78                                       
KEYWDS    COMPLEX (HYDROLASE/INHIBITOR), HYDROLASE, INHIBITOR,                  
KEYWDS   2 INFLAMMATION, TRYPTASE                                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.T.STUBBS                                                            
REVDAT   2   24-FEB-09 1LDT    1       VERSN                                    
REVDAT   1   20-MAY-98 1LDT    0                                                
JRNL        AUTH   M.T.STUBBS,R.MORENWEISER,J.STURZEBECHER,M.BAUER,             
JRNL        AUTH 2 W.BODE,R.HUBER,G.P.PIECHOTTKA,G.MATSCHINER,                  
JRNL        AUTH 3 C.P.SOMMERHOFF,H.FRITZ,E.A.AUERSWALD                         
JRNL        TITL   THE THREE-DIMENSIONAL STRUCTURE OF RECOMBINANT               
JRNL        TITL 2 LEECH-DERIVED TRYPTASE INHIBITOR IN COMPLEX WITH             
JRNL        TITL 3 TRYPSIN. IMPLICATIONS FOR THE STRUCTURE OF HUMAN             
JRNL        TITL 4 MAST CELL TRYPTASE AND ITS INHIBITION.                       
JRNL        REF    J.BIOL.CHEM.                  V. 272 19931 1997              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   9242660                                                      
JRNL        DOI    10.1074/JBC.272.32.19931                                     
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   P.MUHLHAHN,M.CZISCH,R.MORENWEISER,B.HABERMANN,               
REMARK   1  AUTH 2 R.A.ENGH,C.P.SOMMERHOFF,E.A.AUERSWALD,T.A.HOLAK              
REMARK   1  TITL   STRUCTURE OF LEECH DERIVED TRYPTASE INHIBITOR                
REMARK   1  TITL 2 (LDTI-C) IN SOLUTION                                         
REMARK   1  REF    FEBS LETT.                    V. 355   290 1994              
REMARK   1  REFN                   ISSN 0014-5793                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   E.A.AUERSWALD,R.MORENWEISER,C.P.SOMMERHOFF,                  
REMARK   1  AUTH 2 G.P.PIECHOTTKA,C.ECKERSKORN,L.G.GURTLER,H.FRITZ              
REMARK   1  TITL   RECOMBINANT LEECH-DERIVED TRYPTASE INHIBITOR:                
REMARK   1  TITL 2 CONSTRUCTION, PRODUCTION, PROTEIN CHEMICAL                   
REMARK   1  TITL 3 CHARACTERIZATION AND INHIBITION OF HIV-1                     
REMARK   1  TITL 4 REPLICATION                                                  
REMARK   1  REF    BIOL.CHEM.HOPPE-SEYLER        V. 375   695 1994              
REMARK   1  REFN                   ISSN 0177-3593                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   C.P.SOMMERHOFF,C.SOLLNER,R.MENTELE,G.P.PIECHOTTKA,           
REMARK   1  AUTH 2 E.A.AUERSWALD,H.FRITZ                                        
REMARK   1  TITL   A KAZAL-TYPE INHIBITOR OF HUMAN MAST CELL                    
REMARK   1  TITL 2 TRYPTASE: ISOLATION FROM THE MEDICAL LEECH HIRUDO            
REMARK   1  TITL 3 MEDICINALIS, CHARACTERIZATION, AND SEQUENCE                  
REMARK   1  TITL 4 ANALYSIS                                                     
REMARK   1  REF    BIOL.CHEM.HOPPE-SEYLER        V. 375   685 1994              
REMARK   1  REFN                   ISSN 0177-3593                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 6.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 10000000.000                   
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0010                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 98.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 21466                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.197                           
REMARK   3   FREE R VALUE                     : NULL                            
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
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           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.93                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 63.40                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 661                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2900                       
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            : 1846                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 149                                     
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) : 6.00                            
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) : 0.008                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.81                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 24.60                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.31                            
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  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  : PARHCSDX.PRO                                   
REMARK   3  PARAMETER FILE  2  : NULL                                           
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : TOPHCSDX.PRO                                   
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS:  THE LDTI MOIETY IS WELL DEFINED IN       
REMARK   3  THE VICINITY OF THE PROTEINASE, BUT IS CHARACTERIZED BY             
REMARK   3  ELEVATED TEMPERATURE FACTORS AND DISRUPTED DENSITY FURTHER          
REMARK   3  AWAY FROM TRYPSIN. IN PARTICULAR, AMINO ACID RESIDUES LYS L 1I      
REMARK   3  - LYS L 2I, GLY L 15 I - ARG L 19I, SER L 33I - SER L 36I AND       
REMARK   3  THE C-TERMINAL RESIDUES PRO L 41I - ASN L 46I ARE DEFINED BY        
REMARK   3  EITHER WEAK OR NO ELECTRON DENSITY. ACCORDINGLY, THE                
REMARK   3  COORDINATES FOR PRO L 41I - ASN L 46I ARE NOT RELIABLE.             
REMARK   4                                                                      
REMARK   4 1LDT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : JAN-95                             
REMARK 200  TEMPERATURE           (KELVIN) : 287                                
REMARK 200  PH                             : 8.0                                
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                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NI FILTER                          
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : MOSFLM                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21466                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY                : 6.500                              
REMARK 200  R MERGE                    (I) : 0.08200                            
REMARK 200  R SYM                      (I) : 0.08200                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.0000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 87.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.20000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.20000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: X-PLOR 3.1                                            
REMARK 200 STARTING MODEL: PORCINE TRYPSIN MODEL FROM TRYPSIN:MUNG BEAN         
REMARK 200  INHIBITOR (LIN ET AL., EUR. J. BIOCHEM. 212, 549-555 (1993)         
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.28                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.33                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10% PEG 6000, 2.3M PHOSPHATE, PH 8.0     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 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+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
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       65.60000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       31.70000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       31.70000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       98.40000            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       31.70000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       31.70000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       32.80000            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       31.70000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       31.70000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       98.40000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       31.70000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       31.70000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       32.80000            
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       65.60000            
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 APPLY THE FOLLOWING TO CHAINS: T, L                                  
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400                                                                      
REMARK 400 THIS STRUCTURE OF LDTI IN COMPLEX WITH TRYPSIN REVEALS               
REMARK 400 STRUCTURAL ASPECTS OF THE MAST CELL PROTEINASE TRYPTASE.             
REMARK 400 THE BASIC AMINO TERMINUS, FLEXIBLE IN NMR MEASUREMENTS,              
REMARK 400 APPROACHES THE 148-LOOP OF TRYPSIN, WHICH HAS AN ACIDIC              
REMARK 400 COUNTERPART IN TRYPTASE.  THE SIDE CHAIN OF TRYPSIN T 217            
REMARK 400 SWINGS OUT TO ACCOMMODATE THE N-TERMINAL RESIDUES.                   
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     GLY L   15I                                                      
REMARK 475     SER L   16I                                                      
REMARK 475     ASP L   17I                                                      
REMARK 475     GLY L   18I                                                      
REMARK 475     ARG L   19I                                                      
REMARK 475     SER L   33I                                                      
REMARK 475     ILE L   34I                                                      
REMARK 475     LYS L   35I                                                      
REMARK 475     SER L   36I                                                      
REMARK 475     PRO L   41I                                                      
REMARK 475     THR L   42I                                                      
REMARK 475     GLY L   43I                                                      
REMARK 475     ILE L   44I                                                      
REMARK 475     LEU L   45I                                                      
REMARK 475     ASN L   46I                                                      
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     LYS L   11I  CD    CE    NZ                                      
REMARK 480     ARG L   28I  CD    NE    CZ    NH1   NH2                         
REMARK 480     VAL L   32I  O     CB    CG1   CG2                               
REMARK 480     GLU L   37I  CG    CD    OE1   OE2                               
REMARK 480     SER L   39I  OG                                                  
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    ASN L  46I  CB  -  CA  -  C   ANGL. DEV. =  12.6 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    HIS T  71      -66.57   -132.56                                   
REMARK 500    ASN T 115     -151.70   -167.44                                   
REMARK 500    SER T 214      -74.46   -118.85                                   
REMARK 500    LYS L   2I      71.20     82.74                                   
REMARK 500    LYS L   8I      37.07    -86.72                                   
REMARK 500    ASP L  17I     -66.50     68.01                                   
REMARK 500    VAL L  32I     121.94    -35.70                                   
REMARK 500    ILE L  34I      93.66    -65.72                                   
REMARK 500    ILE L  44I     158.13    158.24                                   
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 T1071        DISTANCE =  5.78 ANGSTROMS                       
REMARK 525    HOH T1081        DISTANCE =  5.10 ANGSTROMS                       
REMARK 525    HOH T3017        DISTANCE =  5.45 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                              CA T1007  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN T  72   O                                                      
REMARK 620 2 VAL T  75   O    92.2                                              
REMARK 620 3 GLU T  70   OE1  88.3 175.6                                        
REMARK 620 4 GLU T  77   OE1  73.5  89.4  95.0                                  
REMARK 620 5 GLU T  80   OE2 145.9  92.9  89.0  73.0                            
REMARK 620 6 HOH T2053   O   119.2 102.9  73.1 161.4  92.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA T 1007                 
DBREF  1LDT T   16   245  UNP    P00761   TRYP_PIG         9    231             
DBREF  1LDT L    1    46  UNP    P80424   LDTI_HIRME       1     46             
SEQRES   1 T  223  ILE VAL GLY GLY TYR THR CYS ALA ALA ASN SER ILE PRO          
SEQRES   2 T  223  TYR GLN VAL SER LEU ASN SER GLY SER HIS PHE CYS GLY          
SEQRES   3 T  223  GLY SER LEU ILE ASN SER GLN TRP VAL VAL SER ALA ALA          
SEQRES   4 T  223  HIS CYS TYR LYS SER ARG ILE GLN VAL ARG LEU GLY GLU          
SEQRES   5 T  223  HIS ASN ILE ASP VAL LEU GLU GLY ASN GLU GLN PHE ILE          
SEQRES   6 T  223  ASN ALA ALA LYS ILE ILE THR HIS PRO ASN PHE ASN GLY          
SEQRES   7 T  223  ASN THR LEU ASP ASN ASP ILE MET LEU ILE LYS LEU SER          
SEQRES   8 T  223  SER PRO ALA THR LEU ASN SER ARG VAL ALA THR VAL SER          
SEQRES   9 T  223  LEU PRO ARG SER CYS ALA ALA ALA GLY THR GLU CYS LEU          
SEQRES  10 T  223  ILE SER GLY TRP GLY ASN THR LYS SER SER GLY SER SER          
SEQRES  11 T  223  TYR PRO SER LEU LEU GLN CYS LEU LYS ALA PRO VAL LEU          
SEQRES  12 T  223  SER ASP SER SER CYS LYS SER SER TYR PRO GLY GLN ILE          
SEQRES  13 T  223  THR GLY ASN MET ILE CYS VAL GLY PHE LEU GLU GLY GLY          
SEQRES  14 T  223  LYS ASP SER CYS GLN GLY ASP SER GLY GLY PRO VAL VAL          
SEQRES  15 T  223  CYS ASN GLY GLN LEU GLN GLY ILE VAL SER TRP GLY TYR          
SEQRES  16 T  223  GLY CYS ALA GLN LYS ASN LYS PRO GLY VAL TYR THR LYS          
SEQRES  17 T  223  VAL CYS ASN TYR VAL ASN TRP ILE GLN GLN THR ILE ALA          
SEQRES  18 T  223  ALA ASN                                                      
SEQRES   1 L   46  LYS LYS VAL CYS ALA CYS PRO LYS ILE LEU LYS PRO VAL          
SEQRES   2 L   46  CYS GLY SER ASP GLY ARG THR TYR ALA ASN SER CYS ILE          
SEQRES   3 L   46  ALA ARG CYS ASN GLY VAL SER ILE LYS SER GLU GLY SER          
SEQRES   4 L   46  CYS PRO THR GLY ILE LEU ASN                                  
HET     CA  T1007       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   3   CA    CA 2+                                                        
FORMUL   4  HOH   *149(H2 O)                                                    
HELIX    1   1 ALA T   56  CYS T   58  5                                   3    
HELIX    2   2 ASP T  165  SER T  171  1                                   7    
HELIX    3   3 VAL T  231  ASN T  233  5                                   3    
HELIX    4   4 VAL T  235  ALA T  243  1                                   9    
HELIX    5   5 SER L   24I ASN L   30I 1                                   7    
SHEET    1   A 7 GLN T  81  ASN T  84  0                                        
SHEET    2   A 7 GLN T  64  LEU T  67 -1  N  LEU T  67   O  GLN T  81           
SHEET    3   A 7 GLN T  30  ASN T  34 -1  N  ASN T  34   O  GLN T  64           
SHEET    4   A 7 HIS T  40  ASN T  48 -1  N  GLY T  44   O  VAL T  31           
SHEET    5   A 7 TRP T  51  SER T  54 -1  N  VAL T  53   O  SER T  45           
SHEET    6   A 7 MET T 104  LEU T 108 -1  N  ILE T 106   O  VAL T  52           
SHEET    7   A 7 ALA T  85  THR T  90 -1  N  ILE T  89   O  LEU T 105           
SHEET    1   B 6 GLN T 156  PRO T 161  0                                        
SHEET    2   B 6 GLU T 135  GLY T 140 -1  N  GLY T 140   O  GLN T 156           
SHEET    3   B 6 PRO T 198  CYS T 201 -1  N  VAL T 200   O  LEU T 137           
SHEET    4   B 6 GLN T 204  TRP T 215 -1  N  GLY T 211   O  VAL T 199           
SHEET    5   B 6 GLY T 226  LYS T 230 -1  N  THR T 229   O  ILE T 212           
SHEET    6   B 6 MET T 180  VAL T 183 -1  N  VAL T 183   O  GLY T 226           
SSBOND   1 CYS T   22    CYS T  157                          1555   1555  2.03  
SSBOND   2 CYS T   42    CYS T   58                          1555   1555  2.03  
SSBOND   3 CYS T  128    CYS T  232                          1555   1555  2.03  
SSBOND   4 CYS T  136    CYS T  201                          1555   1555  2.03  
SSBOND   5 CYS T  168    CYS T  182                          1555   1555  2.03  
SSBOND   6 CYS T  191    CYS T  220                          1555   1555  2.03  
LINK        CA    CA T1007                 O   ASN T  72     1555   1555  2.26  
LINK        CA    CA T1007                 O   VAL T  75     1555   1555  2.21  
LINK        CA    CA T1007                 OE1 GLU T  70     1555   1555  2.52  
LINK        CA    CA T1007                 OE1 GLU T  77     1555   1555  2.89  
LINK        CA    CA T1007                 OE2 GLU T  80     1555   1555  2.69  
LINK        CA    CA T1007                 O   HOH T2053     1555   1555  2.20  
SITE     1 AC1  6 GLU T  70  ASN T  72  VAL T  75  GLU T  77                    
SITE     2 AC1  6 GLU T  80  HOH T2053                                          
CRYST1   63.400   63.400  131.200  90.00  90.00  90.00 P 43 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      0.015773  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015773  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007622        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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