HEADER HYDROLASE/HYDROLASE INHIBITOR 27-JUL-05 2BXU
TITLE DESIGN AND DISCOVERY OF NOVEL, POTENT THROMBIN INHIBITORS WITH A
TITLE 2 SOLUBILIZING CATIONIC P1-P2-LINKER
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ALPHA THROMBIN;
COMPND 3 CHAIN: H;
COMPND 4 FRAGMENT: LARGE SUBUNIT, RESIDUES 364-622;
COMPND 5 SYNONYM: COAGULATION FACTOR II;
COMPND 6 EC: 3.4.21.5;
COMPND 7 ENGINEERED: YES;
COMPND 8 MOL_ID: 2;
COMPND 9 MOLECULE: HIRUDIN;
COMPND 10 CHAIN: I;
COMPND 11 ENGINEERED: YES;
COMPND 12 MOL_ID: 3;
COMPND 13 MOLECULE: ALPHA THROMBIN;
COMPND 14 CHAIN: L;
COMPND 15 FRAGMENT: SMALL SUBUNIT, RESIDUES 328-363;
COMPND 16 SYNONYM: COAGULATION FACTOR II;
COMPND 17 EC: 3.4.21.5;
COMPND 18 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 MOL_ID: 2;
SOURCE 8 SYNTHETIC: YES;
SOURCE 9 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS;
SOURCE 10 ORGANISM_COMMON: MEDICINAL LEECH;
SOURCE 11 ORGANISM_TAXID: 6421;
SOURCE 12 MOL_ID: 3;
SOURCE 13 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 14 ORGANISM_COMMON: HUMAN;
SOURCE 15 ORGANISM_TAXID: 9606;
SOURCE 16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 17 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS SERINE PROTEINASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR S.BULAT,S.BOSIO,E.GRABOWSKI,M.A.PAPADOPOULOS,S.CEREZO-GALVEZ,
AUTHOR 2 C.ROSENBAUM,V.G.MATASSA,I.OTT,G.METZ,J.SCHAMBERGER,R.SEKUL,A.FEURER
REVDAT 4 21-DEC-16 2BXU 1 SOURCE DBREF
REVDAT 3 13-JUL-11 2BXU 1 VERSN
REVDAT 2 24-FEB-09 2BXU 1 VERSN
REVDAT 1 26-OCT-06 2BXU 0
JRNL AUTH S.BULAT,S.BOSIO,M.A.PAPADOPOULOS,S.CEREZO-GALVEZ,
JRNL AUTH 2 E.GRABOWSKI,C.ROSENBAUM,V.G.MATASSA,I.OTT,G.METZ,
JRNL AUTH 3 J.SCHAMBERGER,R.SEKUL,A.FEURER
JRNL TITL DESIGN AND DISCOVERY OF NOVEL, POTENT PYRAZINONE-BASED
JRNL TITL 2 THROMBIN INHIBITORS WITH A SOLUBILIZING P1-P2-LINKER
JRNL REF LETT.DRUG DES.DISCOVERY V. 3 289 2006
JRNL REFN ISSN 1570-1808
JRNL DOI 10.2174/157018006777574203
REMARK 2
REMARK 2 RESOLUTION. 2.80 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNX 2002
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,
REMARK 3 : READ,RICE,SIMONSON,WARREN,ACCELRYS
REMARK 3 : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,
REMARK 3 : YIP,DZAKULA)
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.80
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000
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 : 8499
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
REMARK 3 R VALUE (WORKING + TEST SET) : NULL
REMARK 3 R VALUE (WORKING SET) : 0.235
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/AGREEMENT OF MODEL WITH ALL DATA.
REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL
REMARK 3 FREE R VALUE (NO CUTOFF) : NULL
REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
REMARK 3 ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL
REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 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 : 2358
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 31
REMARK 3 SOLVENT ATOMS : 69
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) : 0.005
REMARK 3 BOND ANGLES (DEGREES) : 1.13
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 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2BXU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 29-JUL-05.
REMARK 100 THE PDBE ID CODE IS EBI-25084.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : NULL
REMARK 200 TEMPERATURE (KELVIN) : 100.0
REMARK 200 PH : NULL
REMARK 200 NUMBER OF CRYSTALS USED : NULL
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : SLS
REMARK 200 BEAMLINE : X06SA
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9791
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 : 8499
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.800
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 (%) : 97.0
REMARK 200 DATA REDUNDANCY : 2.500
REMARK 200 R MERGE (I) : 0.05000
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: OTHER
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 51.99
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.56
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y,-Z
REMARK 290 3555 X+1/2,Y+1/2,Z
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 0.00000
REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 35.25250
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 35.95850
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 35.25250
REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 35.95850
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: TRIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PQS
REMARK 350 APPLY THE FOLLOWING TO CHAINS: H, I, 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 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 THR H 149
REMARK 465 ALA H 149A
REMARK 465 ASN H 149B
REMARK 465 VAL H 149C
REMARK 465 GLY H 149D
REMARK 465 GLU H 247
REMARK 465 THR L -5
REMARK 465 PHE L -4
REMARK 465 GLY L -3
REMARK 465 SER L -2
REMARK 465 GLY L -1
REMARK 465 GLU L 0A
REMARK 465 GLY L 16
REMARK 465 ARG L 17
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470 M RES CSSEQI ATOMS
REMARK 470 TRP H 148 CA C O CB CG CD1 CD2
REMARK 470 TRP H 148 NE1 CE2 CE3 CZ2 CZ3 CH2
REMARK 470 GLY H 246 CA C O
REMARK 470 ASP L 15 CA C O CB CG OD1 OD2
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 NE ARG H 75 NE ARG H 75 2656 1.21
REMARK 500 NE ARG H 75 CZ ARG H 75 2656 1.78
REMARK 500 NH2 ARG H 97 O GLU L 8 3445 2.18
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 PRO H 28 0.35 -62.79
REMARK 500 LYS H 36 -75.12 -52.30
REMARK 500 TYR H 60A 79.07 -166.33
REMARK 500 ASN H 60G 53.57 -156.19
REMARK 500 ASN H 62 32.91 -75.21
REMARK 500 GLU H 77 82.94 -58.11
REMARK 500 ASN H 78 -0.72 72.04
REMARK 500 ILE H 79 -70.34 -121.27
REMARK 500 GLU H 97A -79.50 -111.60
REMARK 500 SER H 115 -174.96 174.86
REMARK 500 LEU H 130 85.04 -68.80
REMARK 500 THR H 147 -65.58 -123.43
REMARK 500 ASN H 179 21.51 -73.92
REMARK 500 GLU H 186B -19.76 -41.62
REMARK 500 ARG H 187 -143.23 -124.33
REMARK 500 ASP H 189 157.97 178.79
REMARK 500 SER H 214 -79.61 -111.04
REMARK 500 ASP I 10 16.45 -60.80
REMARK 500 ASP L 1A 15.71 -141.73
REMARK 500 PHE L 7 -83.93 -151.59
REMARK 500 THR L 14B -6.95 -146.14
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE C1D H 1246
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN I OF HIRUDIN
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1A2C RELATED DB: PDB
REMARK 900 STRUCTURE OF THROMBIN INHIBITED BY AERUGINOSIN298-A FROM A
REMARK 900 BLUE-GREEN ALGA
REMARK 900 RELATED ID: 1A3B RELATED DB: PDB
REMARK 900 COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL
REMARK 900 BORONATE INHIBITOR BOROLOG1
REMARK 900 RELATED ID: 1A3E RELATED DB: PDB
REMARK 900 COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL
REMARK 900 BORONATE INHIBITOR BOROLOG2
REMARK 900 RELATED ID: 1A46 RELATED DB: PDB
REMARK 900 THROMBIN COMPLEXED WITH HIRUGEN AND A BETA- STRAND MIMETIC
REMARK 900 INHIBITOR
REMARK 900 RELATED ID: 1A4W RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE- CONTAINING
REMARK 900 INHIBITORS: PROBES OF THE S1' BINDING SITE
REMARK 900 RELATED ID: 1A5G RELATED DB: PDB
REMARK 900 HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE
REMARK 900 MIMETIC INHIBITOR AND HIRUGEN
REMARK 900 RELATED ID: 1A61 RELATED DB: PDB
REMARK 900 THROMBIN COMPLEXED WITH A BETA-MIMETIC THIAZOLE-CONTAINING
REMARK 900 INHIBITOR
REMARK 900 RELATED ID: 1ABI RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH HIRULOG 3
REMARK 900 RELATED ID: 1ABJ RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH D-PHE-PRO-ARG
REMARK 900 CHLOROMETHYLKETONE (PPACK) WITH CHLOROMETHYLKETONE REPLACED
REMARK 900 BY A METHYLENE GROUP
REMARK 900 RELATED ID: 1AD8 RELATED DB: PDB
REMARK 900 COMPLEX OF THROMBIN WITH AND INHIBITOR CONTAINING A NOVEL
REMARK 900 P1 MOIETY
REMARK 900 RELATED ID: 1AE8 RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D- PHE-PRO-AZALYS-ONP
REMARK 900 RELATED ID: 1AFE RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO- AZALYS-ONP
REMARK 900 RELATED ID: 1AHT RELATED DB: PDB
REMARK 900 MOL_ID: 1; MOLECULE: ALPHA-THROMBIN; CHAIN: L, H; EC:
REMARK 900 3.4.21.5; MOL_ID: 2; MOLECULE: HIRUGEN; CHAIN: I;
REMARK 900 HETEROGEN: P- AMIDINO-PHENYL-PYRUVATE
REMARK 900 RELATED ID: 1AI8 RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE
REMARK 900 INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-
REMARK 900 PRO-BOROMPG
REMARK 900 RELATED ID: 1AIX RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR
REMARK 900 HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL
REMARK 900 RELATED ID: 1AWF RELATED DB: PDB
REMARK 900 NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT
REMARK 900 RELATED ID: 1AWH RELATED DB: PDB
REMARK 900 NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT
REMARK 900 RELATED ID: 1AY6 RELATED DB: PDB
REMARK 900 THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED
REMARK 900 MACROCYCLIC TRIPEPTIDE MOTIF
REMARK 900 RELATED ID: 1B5G RELATED DB: PDB
REMARK 900 HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE
REMARK 900 MIMETIC INHIBITOR AND HIRUGEN
REMARK 900 RELATED ID: 1B7X RELATED DB: PDB
REMARK 900 STRUCTURE OF HUMAN ALPHA-THROMBIN Y225I MUTANT BOUND TO D-
REMARK 900 PHE-PRO-ARG- CHLOROMETHYLKETONE
REMARK 900 RELATED ID: 1BA8 RELATED DB: PDB
REMARK 900 THROMBIN INHIBITOR WITH A RIGID TRIPEPTIDYL ALDEHYDES
REMARK 900 RELATED ID: 1BB0 RELATED DB: PDB
REMARK 900 THROMBIN INHIBITORS WITH RIGID TRIPEPTIDYL ALDEHYDES
REMARK 900 RELATED ID: 1BCU RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN
REMARK 900 RELATED ID: 1BHX RELATED DB: PDB
REMARK 900 X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH
REMARK 900 THE INHIBITOR SDZ 229- 357
REMARK 900 RELATED ID: 1BMM RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R, R)]-4-
REMARK 900 [(AMINOIMINOMETHYL)AMINO]-N-[[1-[3- HYDROXY-2-[(2-
REMARK 900 NAPHTHALENYLSULFONYL)AMINO]-1- OXOPROPYL]-2-PYRROLIDINYL]
REMARK 900 METHYL]BUTANAMIDE (BMS-186282)
REMARK 900 RELATED ID: 1BMN RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R, R)]-1-
REMARK 900 (AMINOIMINOMETHYL)-N-[[1-[N-[(2- NAPHTHALENYLSULFONYL)-L-
REMARK 900 SERYL]-PYRROLIDINYL] METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-
REMARK 900 189090)
REMARK 900 RELATED ID: 1BTH RELATED DB: PDB
REMARK 900 STRUCTURE OF THROMBIN COMPLEXED WITH BOVINE PANCREATIC
REMARK 900 TRYPSIN INHIBITOR
REMARK 900 RELATED ID: 1C1U RELATED DB: PDB
REMARK 900 RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF
REMARK 900 SERINE PROTEASES
REMARK 900 RELATED ID: 1C1V RELATED DB: PDB
REMARK 900 RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF
REMARK 900 SERINE PROTEASES
REMARK 900 RELATED ID: 1C1W RELATED DB: PDB
REMARK 900 RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF
REMARK 900 SERINE PROTEASES
REMARK 900 RELATED ID: 1C4U RELATED DB: PDB
REMARK 900 SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH
REMARK 900 CYCLOHEXYL MOIETIES.
REMARK 900 RELATED ID: 1C4V RELATED DB: PDB
REMARK 900 SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH
REMARK 900 CYCLOHEXYL MOIETIES.
REMARK 900 RELATED ID: 1C4Y RELATED DB: PDB
REMARK 900 SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS
REMARK 900 RELATED ID: 1C5L RELATED DB: PDB
REMARK 900 STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-
REMARK 900 BINDING, SUB- MICROMOLAR INHIBITOR OF UROKINASE TYPE
REMARK 900 PLASMINOGEN ACTIVATOR
REMARK 900 RELATED ID: 1C5N RELATED DB: PDB
REMARK 900 STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-
REMARK 900 BINDING, SUB- MICROMOLAR INHIBITOR OF UROKINASE TYPE
REMARK 900 PLASMINOGEN ACTIVATOR
REMARK 900 RELATED ID: 1C5O RELATED DB: PDB
REMARK 900 STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-
REMARK 900 BINDING, SUB- MICROMOLAR INHIBITOR OF UROKINASE TYPE
REMARK 900 PLASMINOGEN ACTIVATOR
REMARK 900 RELATED ID: 1CA8 RELATED DB: PDB
REMARK 900 THROMBIN INHIBITORS WITH RIGID TRIPEPTIDYL ALDEHYDES
REMARK 900 RELATED ID: 1D3D RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH
REMARK 900 BENZOTHIOPHENE INHIBITOR 4
REMARK 900 RELATED ID: 1D3P RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN APLHA-THROMBIN IN COMPLEX WITH
REMARK 900 BENZO[B]THIOPHENE INHIBITOR 3
REMARK 900 RELATED ID: 1D3Q RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH
REMARK 900 BENZO[B]THIOPHENE INHIBITOR 2
REMARK 900 RELATED ID: 1D3T RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH
REMARK 900 BENZO[B]THIOPHENE INHIBITOR 1
REMARK 900 RELATED ID: 1D4P RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH
REMARK 900 5- AMIDINOINDOLE-4- BENZYLPIPERIDINE INHIBITOR
REMARK 900 RELATED ID: 1D6W RELATED DB: PDB
REMARK 900 STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-
REMARK 900 ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1
REMARK 900 RELATED ID: 1D9I RELATED DB: PDB
REMARK 900 STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-
REMARK 900 ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1
REMARK 900 RELATED ID: 1DE7 RELATED DB: PDB
REMARK 900 INTERACTION OF FACTOR XIII ACTIVATION PEPTIDE WITH ALPHA-
REMARK 900 THROMBIN: CRYSTAL STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX
REMARK 900 RELATED ID: 1DIT RELATED DB: PDB
REMARK 900 COMPLEX OF A DIVALENT INHIBITOR WITH THROMBIN
REMARK 900 RELATED ID: 1DM4 RELATED DB: PDB
REMARK 900 SER195ALA MUTANT OF HUMAN THROMBIN COMPLEXED WITH
REMARK 900 FIBRINOPEPTIDE A (7-16)
REMARK 900 RELATED ID: 1DOJ RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN* RWJ-51438
REMARK 900 COMPLEXAT 1.7 A
REMARK 900 RELATED ID: 1DWB RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH (DES-AMINO ASP 55) HIRUDIN
REMARK 900 (RESIDUES 55 - 65) AND BENZAMIDINE
REMARK 900 RELATED ID: 1DWC RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH (DES-AMINO ASP 55) HIRUDIN
REMARK 900 (RESIDUES 55 - 65) AND MD-805 (ARGATROBAN)
REMARK 900 RELATED ID: 1DWD RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH (DES-AMINO ASP 55) HIRUDIN
REMARK 900 (RESIDUES 55 - 65) AND NAPAP
REMARK 900 RELATED ID: 1DWE RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH (DES-AMINO ASP 55) HIRUDIN
REMARK 900 (RESIDUES 55 - 65) AND D-PHE- PRO-ARG-CHLOROMETHYLKETONE
REMARK 900 (PPACK) WITH CHLOROMETHYLKETONE REPLACED BY A METHYLENE
REMARK 900 GROUP
REMARK 900 RELATED ID: 1DX5 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE THROMBIN- THROMBOMODULIN COMPLEX
REMARK 900 RELATED ID: 1E0F RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN ALPHA- THROMBIN-HAEMADIN
REMARK 900 COMPLEX: AN EXOSITE II- BINDING INHIBITOR
REMARK 900 RELATED ID: 1EB1 RELATED DB: PDB
REMARK 900 COMPLEX STRUCTURE OF HUMAN THROMBIN WITH N- METHYL-ARGININE
REMARK 900 INHIBITOR
REMARK 900 RELATED ID: 1EOJ RELATED DB: PDB
REMARK 900 DESIGN OF P1' AND P3' RESIDUES OF TRIVALENT THROMBIN
REMARK 900 INHIBITORS AND THEIR CRYSTAL STRUCTURES
REMARK 900 RELATED ID: 1EOL RELATED DB: PDB
REMARK 900 DESIGN OF P1' AND P3' RESIDUES OF TRIVALENT THROMBIN
REMARK 900 INHIBITORS AND THEIR CRYSTAL STRUCTURES
REMARK 900 RELATED ID: 1FPC RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR
REMARK 900 HIRUGEN AND ACTIVE SITE INHIBITOR DANSYLARGININE N-(3-ETHYL
REMARK 900 -1,5-PENTANEDIYL) AMIDE (DAPA)
REMARK 900 RELATED ID: 1FPH RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN TERNARY COMPLEX WITH HIRUDIN AND
REMARK 900 FIBRINOPEPTIDE A
REMARK 900 RELATED ID: 1G30 RELATED DB: PDB
REMARK 900 THROMBIN INHIBITOR COMPLEX
REMARK 900 RELATED ID: 1G32 RELATED DB: PDB
REMARK 900 THROMBIN INHIBITOR COMPLEX
REMARK 900 RELATED ID: 1G37 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITHBCH
REMARK 900 -10556 AND EXOSITE-DIRECTED PEPTIDE
REMARK 900 RELATED ID: 1GHV RELATED DB: PDB
REMARK 900 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-
REMARK 900 CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE
REMARK 900 RELATED ID: 1GHW RELATED DB: PDB
REMARK 900 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-
REMARK 900 CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE
REMARK 900 RELATED ID: 1GHX RELATED DB: PDB
REMARK 900 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-
REMARK 900 CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE
REMARK 900 RELATED ID: 1GHY RELATED DB: PDB
REMARK 900 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-
REMARK 900 CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE
REMARK 900 RELATED ID: 1GJ4 RELATED DB: PDB
REMARK 900 SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA,SER190/ALA190
REMARK 900 PROTEASE, STRUCTURE-BASED DRUG DESIGN
REMARK 900 RELATED ID: 1GJ5 RELATED DB: PDB
REMARK 900 SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA,SER190/ALA190
REMARK 900 PROTEASE, STRUCTURE-BASED DRUG DESIGN
REMARK 900 RELATED ID: 1H8D RELATED DB: PDB
REMARK 900 X-RAY STRUCTURE OF THE HUMAN ALPHA- THROMBIN COMPLEX WITH A
REMARK 900 TRIPEPTIDE PHOSPHONATE INHIBITOR.
REMARK 900 RELATED ID: 1H8I RELATED DB: PDB
REMARK 900 X-RAY CRYSTAL STRUCTURE OF HUMAN ALPHA- THROMBIN WITH A
REMARK 900 TRIPEPTIDE PHOSPHONATE INHIBITOR.
REMARK 900 RELATED ID: 1HAG RELATED DB: PDB
REMARK 900 PRETHROMBIN2 COMPLEXED WITH HIRUGEN (N- ACETYLHIRUDIN 53 -
REMARK 900 64 WITH SULFATO-TYR 63)
REMARK 900 RELATED ID: 1HAH RELATED DB: PDB
REMARK 900 ALPHA THROMBIN COMPLEXED WITH HIRUGEN (N- ACETYLHIRUDIN 53
REMARK 900 - 64 WITH SULFATO-TYR 63)
REMARK 900 RELATED ID: 1HAI RELATED DB: PDB
REMARK 900 ALPHA THROMBIN COMPLEXED WITH D-PHE-PRO- ARG-
REMARK 900 CHLOROMETHYLKETONE (PPACK) WITH CHLOROMETHYLKETONE REPLACED
REMARK 900 BY A METHYLENE GROUP
REMARK 900 RELATED ID: 1HAO RELATED DB: PDB
REMARK 900 COMPLEX OF HUMAN ALPHA-THROMBIN WITH A 15MER
REMARK 900 OLIGONUCLEOTIDE GGTTGGTGTGGTTGG (BASED ON NMR MODEL OF
REMARK 900 DEOXYRIBONUCLEIC ACID)
REMARK 900 RELATED ID: 1HAP RELATED DB: PDB
REMARK 900 COMPLEX OF HUMAN ALPHA-THROMBIN WITH A 15MER
REMARK 900 OLIGONUCLEOTIDE GGTTGGTGTGGTTGG (BASED ON X-RAY MODEL OF
REMARK 900 DEOXYRIBONUCLEIC ACID)
REMARK 900 RELATED ID: 1HBT RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH A PEPTIDYL PYRIDINIUM
REMARK 900 METHYL KETONE CONTAINING BIVALENT INHIBITOR
REMARK 900 RELATED ID: 1HDT RELATED DB: PDB
REMARK 900 RELATED ID: 1HGT RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH HIRUGEN
REMARK 900 RELATED ID: 1HLT RELATED DB: PDB
REMARK 900 ALPHA THROMBIN COMPLEXED WITH THROMBOMODULIN
REMARK 900 (NONDECAPEPTIDE) AND D-PHE-PRO-ARG- CHLOROMETHYLKETONE
REMARK 900 (PPACK) WITH CHLOROMETHYLKETONE REPLACED BY A METHYLENE
REMARK 900 GROUP
REMARK 900 RELATED ID: 1HUT RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEXED WITH DEOXYRIBONUCLEIC ACID (5'-
REMARK 900 D(GPGPTPTPGPGPTPGPTPGPGPTPTPGPG)-3') AND D-PHE-PRO-ARG-
REMARK 900 CHLOROMETHYLKETONE (PPACK ) WITH CHLOROMETHYLKETONE
REMARK 900 REPLACED BY A METHYLENE GROUP
REMARK 900 RELATED ID: 1HXE RELATED DB: PDB
REMARK 900 SERINE PROTEASE
REMARK 900 RELATED ID: 1HXF RELATED DB: PDB
REMARK 900 HUMAN THROMBIN COMPLEX WITH HIRUDIN VARIANT
REMARK 900 RELATED ID: 1IHS RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH HIRUTONIN-2
REMARK 900 RELATED ID: 1IHT RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH HIRUTONIN-6
REMARK 900 RELATED ID: 1JMO RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE HEPARIN COFACTOR II -S195A
REMARK 900 THROMBINCOMPLEX
REMARK 900 RELATED ID: 1JOU RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF NATIVE S195A THROMBIN WITH
REMARK 900 ANUNOCCUPIED ACTIVE SITE
REMARK 900 RELATED ID: 1JWT RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH A
REMARK 900 NOVELBICYCLIC LACTAM INHIBITOR
REMARK 900 RELATED ID: 1K21 RELATED DB: PDB
REMARK 900 HUMAN THROMBIN-INHIBITOR COMPLEX
REMARK 900 RELATED ID: 1K22 RELATED DB: PDB
REMARK 900 HUMAN THROMBIN-INHIBITOR COMPLEX
REMARK 900 RELATED ID: 1KTS RELATED DB: PDB
REMARK 900 THROMBIN INHIBITOR COMPLEX
REMARK 900 RELATED ID: 1KTT RELATED DB: PDB
REMARK 900 THROMBIN INHIBITOR COMPLEX
REMARK 900 RELATED ID: 1LHC RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D) PHE-PRO-BOROARG-
REMARK 900 OH
REMARK 900 RELATED ID: 1LHD RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D) PHE-PRO-BOROLYS-
REMARK 900 OH
REMARK 900 RELATED ID: 1LHE RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D) PHE-PRO-BORO-N-
REMARK 900 BUTYL-AMIDINO-GLYCINE-OH
REMARK 900 RELATED ID: 1LHF RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D) PHE-PRO-BORO-
REMARK 900 HOMOLYS-OH
REMARK 900 RELATED ID: 1LHG RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D) PHE-PRO-
REMARK 900 BOROORNITHINE-OH
REMARK 900 RELATED ID: 1MH0 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE ANTICOAGULANT SLOW FORM OF THROMBIN
REMARK 900 RELATED ID: 1MU6 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH L-378,622
REMARK 900 RELATED ID: 1MU8 RELATED DB: PDB
REMARK 900 THROMBIN-HIRUGEN_L-378,650
REMARK 900 RELATED ID: 1MUE RELATED DB: PDB
REMARK 900 THROMBIN-HIRUGEN-L405,426
REMARK 900 RELATED ID: 1NM6 RELATED DB: PDB
REMARK 900 THROMBIN IN COMPLEX WITH SELECTIVE MACROCYCLIC INHIBITOR
REMARK 900 AT1.8A
REMARK 900 RELATED ID: 1NO9 RELATED DB: PDB
REMARK 900 DESIGN OF WEAKLY BASIC THROMBIN INHIBITORS
REMARK 900 INCORPORATINGNOVEL P1 BINDING FUNCTIONS: MOLECULAR AND X-
REMARK 900 RAYCRYSTALLOGRAPHIC STUDIES.
REMARK 900 RELATED ID: 1NRN RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN NON-COVALENTLY COMPLEXED WITH RECEPTOR BASED
REMARK 900 PEPTIDE NRS
REMARK 900 RELATED ID: 1NRO RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN NON-COVALENTLY COMPLEXED WITH RECEPTOR BASED
REMARK 900 PEPTIDE NRP
REMARK 900 RELATED ID: 1NRP RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN NON-COVALENTLY COMPLEXED WITH RECEPTOR BASED
REMARK 900 PEPTIDE NR'S
REMARK 900 RELATED ID: 1NRQ RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN NON-COVALENTLY COMPLEXED WITH RECEPTOR BASED
REMARK 900 PEPTIDE D-FPR'S
REMARK 900 RELATED ID: 1NRR RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN NON-COVALENTLY COMPLEXED WITH RECEPTOR BASED
REMARK 900 PEPTIDE XA AND D-PHE-PRO- ARG CHLOROMETHYLKETONE (PPACK)
REMARK 900 WITH CHLOROMETHYLKETONE REPLACED BY A METHYLENE GROUP
REMARK 900 RELATED ID: 1NRS RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN NON-COVALENTLY COMPLEXED WITH RECEPTOR BASED
REMARK 900 PEPTIDE NRP (CLEAVED, FIRST FOUR RESIDUES ONLY) AND HIRUGEN
REMARK 900 RELATED ID: 1NT1 RELATED DB: PDB
REMARK 900 THROMBIN IN COMPLEX WITH SELECTIVE MACROCYCLIC INHIBITOR
REMARK 900 RELATED ID: 1NU7 RELATED DB: PDB
REMARK 900 STAPHYLOCOAGULASE-THROMBIN COMPLEX
REMARK 900 RELATED ID: 1NU9 RELATED DB: PDB
REMARK 900 STAPHYLOCOAGULASE-PRETHROMBIN-2 COMPLEX
REMARK 900 RELATED ID: 1NY2 RELATED DB: PDB
REMARK 900 HUMAN ALPHA THROMBIN INHIBITED BY RPPGF AND HIRUGEN
REMARK 900 RELATED ID: 1NZQ RELATED DB: PDB
REMARK 900 D-PHE-PRO-ARG-TYPE THROMBIN INHIBITOR
REMARK 900 RELATED ID: 1O0D RELATED DB: PDB
REMARK 900 HUMAN THROMBIN COMPLEXED WITH A D-PHE-PRO -ARG-
REMARK 900 TYPEINHIBITOR AND A C-TERMINAL HIRUDIN DERIVED EXO-
REMARK 900 SITEINHIBITOR
REMARK 900 RELATED ID: 1O2G RELATED DB: PDB
REMARK 900 ELABORATE MANIFOLD OF SHORT HYDROGEN BOND ARRAYS
REMARK 900 MEDIATINGBINDING OF ACTIVE SITE- DIRECTED SERINE PROTEASE
REMARK 900 INHIBITORS
REMARK 900 RELATED ID: 1O5G RELATED DB: PDB
REMARK 900 DISSECTING AND DESIGNING INHIBITOR SELECTIVITY
REMARK 900 DETERMINANTSAT THE S1 SITE USING AN ARTIFICIAL ALA190
REMARK 900 PROTEASE (ALA190UPA)
REMARK 900 RELATED ID: 1OOK RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE COMPLEX OF PLATELET RECEPTOR GPIB-
REMARK 900 ALPHA AND HUMAN ALPHA- THROMBIN
REMARK 900 RELATED ID: 1OYT RELATED DB: PDB
REMARK 900 COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A
REMARK 900 DESIGNEDFLUORINATED INHIBITOR
REMARK 900 RELATED ID: 1P8V RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE COMPLEX OF PLATELET RECEPTOR GPIB-
REMARK 900 ALPHA AND ALPHA-THROMBIN AT 2.6A
REMARK 900 RELATED ID: 1PPB RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH D-PHE-PRO-ARG
REMARK 900 CHLOROMETHYLKETONE (PPACK) WITH CHLOROMETHYLKETONE REPLACED
REMARK 900 BY A METHYLENE GROUP
REMARK 900 RELATED ID: 1QBV RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-
REMARK 900 MIMETIC INHIBITOR
REMARK 900 RELATED ID: 1QHR RELATED DB: PDB
REMARK 900 NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS
REMARK 900 RELATED ID: 1QJ1 RELATED DB: PDB
REMARK 900 NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS
REMARK 900 RELATED ID: 1QJ6 RELATED DB: PDB
REMARK 900 NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS
REMARK 900 RELATED ID: 1QJ7 RELATED DB: PDB
REMARK 900 NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS
REMARK 900 RELATED ID: 1QUR RELATED DB: PDB
REMARK 900 HUMAN ALPHA-THROMBIN IN COMPLEX WITH BIVALENT, BENZAMIDINE-
REMARK 900 BASED SYNTHETIC INHIBITOR
REMARK 900 RELATED ID: 1QVH RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN THROMBIN AND
REMARK 900 THECENTRAL "E" REGION OF FIBRIN
REMARK 900 RELATED ID: 1RD3 RELATED DB: PDB
REMARK 900 2.5A STRUCTURE OF ANTICOAGULANT THROMBIN VARIANT E217K
REMARK 900 RELATED ID: 1RIW RELATED DB: PDB
REMARK 900 THROMBIN IN COMPLEX WITH NATURAL PRODUCT INHIBITOROSCILLARIN
REMARK 900 RELATED ID: 1SB1 RELATED DB: PDB
REMARK 900 NOVEL NON-COVALENT THROMBIN INHIBITORS INCORPORATING P1 4,
REMARK 900 5,6,7- TETRAHYDROBENZOTHIAZOLE ARGININE SIDE CHAIN MIMETICS
REMARK 900 RELATED ID: 1SFQ RELATED DB: PDB
REMARK 900 FAST FORM OF THROMBIN MUTANT R(77A)A BOUND TO PPACK
REMARK 900 RELATED ID: 1SG8 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE PROCOAGULANT FAST FORM OF THROMBIN
REMARK 900 RELATED ID: 1SGI RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE ANTICOAGULANT SLOW FORM OF THROMBIN
REMARK 900 RELATED ID: 1SHH RELATED DB: PDB
REMARK 900 SLOW FORM OF THROMBIN BOUND WITH PPACK
REMARK 900 RELATED ID: 1SL3 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTUE OF THROMBIN IN COMPLEX WITH A POTENT
REMARK 900 P1HETEROCYCLE-ARYL BASED INHIBITOR
REMARK 900 RELATED ID: 1SR5 RELATED DB: PDB
REMARK 900 ANTITHROMBIN-ANHYDROTHROMBIN-HEPARIN TERNARY
REMARK 900 COMPLEXSTRUCTURE
REMARK 900 RELATED ID: 1T4U RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE ANALYSIS OF A NOVEL OXYGUANIDINE BOUND
REMARK 900 TOTHROMBIN
REMARK 900 RELATED ID: 1T4V RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE ANALYSIS OF A NOVEL OXYGUANIDINE BOUND
REMARK 900 TOTHROMBIN
REMARK 900 RELATED ID: 1TA2 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH COMPOUND 1
REMARK 900 RELATED ID: 1TA6 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH COMPOUND 14B
REMARK 900 RELATED ID: 1TB6 RELATED DB: PDB
REMARK 900 2.5A CRYSTAL STRUCTURE OF THE ANTITHROMBIN- THROMBIN-
REMARK 900 HEPARINTERNARY COMPLEX
REMARK 900 RELATED ID: 1TBZ RELATED DB: PDB
REMARK 900 HUMAN THROMBIN WITH ACTIVE SITE N-METHYL-D PHENYLALANYL-N-
REMARK 900 [5-(AMINOIMINOMETHYL)AMINO]- 1-{{BENZOTHIAZOLYL)CARBONYL]
REMARK 900 BUTYL]-L- PROLINAMIDE TRIFLUROACETATE AND EXOSITE-HIRUGEN
REMARK 900 RELATED ID: 1THP RELATED DB: PDB
REMARK 900 STRUCTURE OF HUMAN ALPHA-THROMBIN Y225P MUTANT BOUND TO D-
REMARK 900 PHE-PRO-ARG- CHLOROMETHYLKETONE
REMARK 900 RELATED ID: 1THR RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH HIRULLIN
REMARK 900 RELATED ID: 1THS RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH MDL-28050
REMARK 900 RELATED ID: 1TMB RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH HIRUGEN AND CYCLOTHEONAMIDE A
REMARK 900 RELATED ID: 1TMT RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEXED WITH CGP 50,856 (D-PHE-PRO-ARG-PRO
REMARK 900 -GLY-GLY-GLY-GLY FOLLOWED BY RESIDUES 53 - 65 OF HIRUDIN,
REMARK 900 CLEAVED AFTER ARG I 3)
REMARK 900 RELATED ID: 1TMU RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN TERNARY COMPLEX WITH HIRUDIN (C-TERMINAL
REMARK 900 FRAGMENT, RESIDUES 55 - 65) AND PPACK (D-PHE-PRO-ARG-
REMARK 900 CHLOROMETHYLKETONE)
REMARK 900 RELATED ID: 1TOM RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEXED WITH HIRUGEN
REMARK 900 RELATED ID: 1TQ0 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE POTENT ANTICOAGULANT
REMARK 900 THROMBINMUTANT W215A/E217A IN FREE FORM
REMARK 900 RELATED ID: 1TQ7 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE ANTICOAGULANT THROMBIN
REMARK 900 MUTANTW215A/E217A BOUND TO PPACK
REMARK 900 RELATED ID: 1TWX RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE THROMBIN MUTANT D221A/D222K
REMARK 900 RELATED ID: 1UMA RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN (HIRUGEN) COMPLEXED WITH NA-(N,N-
REMARK 900 DIMETHYLCARBAMOYL)-ALPHA-AZALYSINE
REMARK 900 RELATED ID: 1UVS RELATED DB: PDB
REMARK 900 BOVINE THROMBIN--BM51.1011 COMPLEX
REMARK 900 RELATED ID: 1VR1 RELATED DB: PDB
REMARK 900 SPECIFITY FOR PLASMINOGEN ACTIVATOR INHIBITOR- 1
REMARK 900 RELATED ID: 1VZQ RELATED DB: PDB
REMARK 900 COMPLEX OF THROMBIN WITH DESIGNED INHIBITOR 7165
REMARK 900 RELATED ID: 1W7G RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH SULFATED HIRUDIN (RESIDUES 54-
REMARK 900 65) AND L-ARGININE TEMPLATE INHIBITOR CS107
REMARK 900 RELATED ID: 1WAY RELATED DB: PDB
REMARK 900 ACTIVE SITE THROMBIN INHIBITORS
REMARK 900 RELATED ID: 1WBG RELATED DB: PDB
REMARK 900 ACTIVE SITE THROMBIN INHIBITORS
REMARK 900 RELATED ID: 1XM1 RELATED DB: PDB
REMARK 900 NONBASIC THROMBIN INHIBITOR COMPLEX
REMARK 900 RELATED ID: 1XMN RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THROMBIN BOUND TO HEPARIN
REMARK 900 RELATED ID: 1ZRB RELATED DB: PDB
REMARK 900 THROMBIN IN COMPLEX WITH AN AZAFLUORENYL INHIBITOR 23B
REMARK 900 RELATED ID: 2A0Q RELATED DB: PDB
REMARK 900 STRUCTURE OF THROMBIN IN 400 MM POTASSIUM CHLORIDE
REMARK 900 RELATED ID: 2BVR RELATED DB: PDB
REMARK 900 HUMAN THROMBIN COMPLEXED WITH FRAGMENT-BASED SMALL
REMARK 900 MOLECULES OCCUPYING THE S1 POCKET
REMARK 900 RELATED ID: 2BVS RELATED DB: PDB
REMARK 900 HUMAN THROMBIN COMPLEXED WITH FRAGMENT-BASED SMALL
REMARK 900 MOLECULES OCCUPYING THE S1 POCKET
REMARK 900 RELATED ID: 2BVX RELATED DB: PDB
REMARK 900 DESIGN AND DISCOVERY OF NOVEL, POTENT THROMBIN INHIBITORS
REMARK 900 WITH A SOLUBILIZING
REMARK 900 RELATED ID: 2BXT RELATED DB: PDB
REMARK 900 DESIGN AND DISCOVERY OF NOVEL, POTENT THROMBIN INHIBITORS
REMARK 900 WITH A SOLUBILIZING CATIONIC P1-P2-LINKER
REMARK 900 RELATED ID: 2HGT RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH HIRULOG I (CLEAVED BETWEEN ARG
REMARK 900 3 AND PRO 4)
REMARK 900 RELATED ID: 2HNT RELATED DB: PDB
REMARK 900 GAMMA-THROMBIN
REMARK 900 RELATED ID: 2HPP RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH D-PHE-PRO-ARG -
REMARK 900 CHLOROMETHYLKETONE (PPACK) CHLOROMETHYLKETONE REPLACED BY A
REMARK 900 METHYLENE GROUP AND BOVINE PROTHROMBIN FRAGMENT 2
REMARK 900 RELATED ID: 2HPQ RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH D-PHE-PRO-ARG -
REMARK 900 CHLOROMETHYLKETONE (PPACK) CHLOROMETHYLKETONE REPLACED BY A
REMARK 900 METHYLENE GROUP AND HUMAN PROTHROMBIN FRAGMENT 2
REMARK 900 RELATED ID: 2THF RELATED DB: PDB
REMARK 900 STRUCTURE OF HUMAN ALPHA-THROMBIN Y225F MUTANT BOUND TO D-
REMARK 900 PHE-PRO-ARG- CHLOROMETHYLKETONE
REMARK 900 RELATED ID: 3HAT RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND FPAM
REMARK 900 (FIBRINOPEPTIDE A MIMIC)
REMARK 900 RELATED ID: 3HTC RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH RECOMBINANT HIRUDIN (VARIANT 2,
REMARK 900 LYS 47)
REMARK 900 RELATED ID: 4HTC RELATED DB: PDB
REMARK 900 ALPHA-THROMBIN COMPLEX WITH RECOMBINANT HIRUDIN (VARIANT 2,
REMARK 900 LYS 47)
REMARK 900 RELATED ID: 4THN RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURE OF ALPHA-THROMBIN- HIRUNORM IV
REMARK 900 COMPLEX REVEALS A NOVEL SPECIFICITY SITE RECOGNITION MODE.
REMARK 900 RELATED ID: 5GDS RELATED DB: PDB
REMARK 900 HIRUNORMS ARE TRUE HIRUDIN MIMETICS. THE CRYSTAL STRUCTURE
REMARK 900 OF HUMAN ALPHA-THROMBIN: HIRUNORM V COMPLEX
REMARK 900 RELATED ID: 7KME RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN INHIBITED WITH
REMARK 900 SEL2711.
REMARK 900 RELATED ID: 8KME RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN INHIBITED WITH
REMARK 900 SEL2770.
DBREF 2BXU H 16 247 UNP P00734 THRB_HUMAN 364 622
DBREF 2BXU I 9 19 UNP P09945 HIRV2_HIRME 61 71
DBREF 2BXU L -5 17 UNP P00734 THRB_HUMAN 328 363
SEQRES 1 H 259 ILE VAL GLU GLY SER ASP ALA GLU ILE GLY MET SER PRO
SEQRES 2 H 259 TRP GLN VAL MET LEU PHE ARG LYS SER PRO GLN GLU LEU
SEQRES 3 H 259 LEU CYS GLY ALA SER LEU ILE SER ASP ARG TRP VAL LEU
SEQRES 4 H 259 THR ALA ALA HIS CYS LEU LEU TYR PRO PRO TRP ASP LYS
SEQRES 5 H 259 ASN PHE THR GLU ASN ASP LEU LEU VAL ARG ILE GLY LYS
SEQRES 6 H 259 HIS SER ARG THR ARG TYR GLU ARG ASN ILE GLU LYS ILE
SEQRES 7 H 259 SER MET LEU GLU LYS ILE TYR ILE HIS PRO ARG TYR ASN
SEQRES 8 H 259 TRP ARG GLU ASN LEU ASP ARG ASP ILE ALA LEU MET LYS
SEQRES 9 H 259 LEU LYS LYS PRO VAL ALA PHE SER ASP TYR ILE HIS PRO
SEQRES 10 H 259 VAL CYS LEU PRO ASP ARG GLU THR ALA ALA SER LEU LEU
SEQRES 11 H 259 GLN ALA GLY TYR LYS GLY ARG VAL THR GLY TRP GLY ASN
SEQRES 12 H 259 LEU LYS GLU THR TRP THR ALA ASN VAL GLY LYS GLY GLN
SEQRES 13 H 259 PRO SER VAL LEU GLN VAL VAL ASN LEU PRO ILE VAL GLU
SEQRES 14 H 259 ARG PRO VAL CYS LYS ASP SER THR ARG ILE ARG ILE THR
SEQRES 15 H 259 ASP ASN MET PHE CYS ALA GLY TYR LYS PRO ASP GLU GLY
SEQRES 16 H 259 LYS ARG GLY ASP ALA CYS GLU GLY ASP SER GLY GLY PRO
SEQRES 17 H 259 PHE VAL MET LYS SER PRO PHE ASN ASN ARG TRP TYR GLN
SEQRES 18 H 259 MET GLY ILE VAL SER TRP GLY GLU GLY CYS ASP ARG ASP
SEQRES 19 H 259 GLY LYS TYR GLY PHE TYR THR HIS VAL PHE ARG LEU LYS
SEQRES 20 H 259 LYS TRP ILE GLN LYS VAL ILE ASP GLN PHE GLY GLU
SEQRES 1 I 11 GLY ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU
SEQRES 1 L 36 THR PHE GLY SER GLY GLU ALA ASP CYS GLY LEU ARG PRO
SEQRES 2 L 36 LEU PHE GLU LYS LYS SER LEU GLU ASP LYS THR GLU ARG
SEQRES 3 L 36 GLU LEU LEU GLU SER TYR ILE ASP GLY ARG
MODRES 2BXU TYS I 18 TYR O-SULFO-L-TYROSINE
HET TYS I 18 16
HET C1D H1246 31
HETNAM TYS O-SULFO-L-TYROSINE
HETNAM C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)
HETNAM 2 C1D METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-
HETNAM 3 C1D PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
FORMUL 2 TYS C9 H11 N O6 S
FORMUL 4 C1D C20 H30 CL F2 N7 O
FORMUL 5 HOH *69(H2 O)
HELIX 1 1 ALA H 55 CYS H 58 5 4
HELIX 2 2 PRO H 60B ASP H 60E 5 4
HELIX 3 3 THR H 60I ASN H 62 5 3
HELIX 4 4 ASP H 125 LEU H 130 1 9
HELIX 5 5 GLU H 164 SER H 171 1 8
HELIX 6 6 LEU H 234 PHE H 245 1 12
HELIX 7 7 PRO I 15 LEU I 19 5 5
HELIX 8 8 PHE L 7 SER L 11 5 5
HELIX 9 9 THR L 14B TYR L 14J 1 9
SHEET 1 HA 7 SER H 20 ASP H 21 0
SHEET 2 HA 7 GLN H 156 PRO H 161 -1 O VAL H 157 N SER H 20
SHEET 3 HA 7 LYS H 135 GLY H 140 -1 O GLY H 136 N LEU H 160
SHEET 4 HA 7 PRO H 198 LYS H 202 -1 O VAL H 200 N ARG H 137
SHEET 5 HA 7 TRP H 207 GLY H 216 -1 O TYR H 208 N MET H 201
SHEET 6 HA 7 GLY H 226 HIS H 230 -1 O PHE H 227 N SER H 214
SHEET 7 HA 7 MET H 180 ALA H 183 -1 O PHE H 181 N TYR H 228
SHEET 1 HB 7 LYS H 81 SER H 83 0
SHEET 2 HB 7 LEU H 64 ILE H 68 -1 O VAL H 66 N SER H 83
SHEET 3 HB 7 GLN H 30 ARG H 35 -1 O MET H 32 N ARG H 67
SHEET 4 HB 7 GLU H 39 LEU H 46 -1 O GLU H 39 N ARG H 35
SHEET 5 HB 7 TRP H 51 THR H 54 -1 O LEU H 53 N SER H 45
SHEET 6 HB 7 ALA H 104 LEU H 108 -1 O ALA H 104 N THR H 54
SHEET 7 HB 7 LEU H 85 ILE H 90 -1 N GLU H 86 O LYS H 107
SHEET 1 HC 2 LEU H 60 TYR H 60A 0
SHEET 2 HC 2 LYS H 60F ASN H 60G-1 O LYS H 60F N TYR H 60A
SSBOND 1 CYS H 42 CYS H 58 1555 1555 2.03
SSBOND 2 CYS H 122 CYS L 1 1555 1555 2.04
SSBOND 3 CYS H 168 CYS H 182 1555 1555 2.03
SSBOND 4 CYS H 191 CYS H 220 1555 1555 2.03
LINK C GLU I 17 N TYS I 18 1555 1555 1.33
LINK C TYS I 18 N LEU I 19 1555 1555 1.33
CISPEP 1 SER H 37 PRO H 37A 0 -0.14
SITE 1 AC1 13 HIS H 57 TYR H 60A TRP H 60D GLU H 97A
SITE 2 AC1 13 ASP H 189 ALA H 190 GLU H 192 SER H 195
SITE 3 AC1 13 SER H 214 TRP H 215 GLY H 216 GLU H 217
SITE 4 AC1 13 HOH H2060
SITE 1 AC2 16 GLN H 38 LEU H 40 ARG H 67 ARG H 73
SITE 2 AC2 16 THR H 74 ARG H 75 TYR H 76 LYS H 81
SITE 3 AC2 16 ILE H 82 MET H 84 GLN H 151 HOH H2012
SITE 4 AC2 16 HOH I2001 HOH I2002 HOH I2003 HOH I2005
CRYST1 70.505 71.917 72.522 90.00 100.35 90.00 C 1 2 1 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 0.014183 0.000000 0.002590 0.00000
SCALE2 0.000000 0.013905 0.000000 0.00000
SCALE3 0.000000 0.000000 0.014017 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
