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Structure paper

TitleApplication of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
Journal, issue, pagesJ. Med. Chem., Vol. 49, Page 1346-, Year 2006
Publish dateDec 8, 2005 (structure data deposition date)
AuthorsHoward, N. / Abell, C. / Blakemore, W. / Chessari, G. / Congreve, M. / Howard, S. / Jhoti, H. / Murray, C.W. / Seavers, L.C.A. / Van Montfort, R.L.M.
External linksJ. Med. Chem. / PubMed:16480269
MethodsX-ray diffraction
Resolution1.96 - 2.25 Å
Structure data

PDB-2c8w:
thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-2c8x:
thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

PDB-2c8y:
thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-2c8z:
thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-2c90:
thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-2c93:
thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-C7M:
(2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA

ChemComp-HOH:
WATER

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-C5M:
N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE

ChemComp-C3M:
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

ChemComp-C2A:
1-(3-CHLOROPHENYL)METHANAMINE

ChemComp-C1M:
1-(4-CHLOROPHENYL)-1H-TETRAZOLE

ChemComp-C4M:
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / PROTEASE / BLOOD COAGULATION / THROMBIN / ACUTE PHASE / DISEASE MUTATION / GAMMA-CARBOXYGLUTAMIC ACID / GLYCOPROTEIN / KRINGLE / PLASMA / SERINE PROTEASE / ZYMOGEN / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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