Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94033 | Target Info | |||
| Target Name | Coagulation factor IIa (F2) | ||||
| Synonyms | Prothrombin; Coagulation factor II | ||||
| Target Type | Successful Target | ||||
| Gene Name | F2 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonotyrosine | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 | ||||
| InChIKey | DCWXELXMIBXGTH-QMMMGPOBSA-N | ||||
| PubChem Compound ID | 30819 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DA9 Crystal structure of thrombin in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP187 SVLQVVNLPI 197 VERPVCKDST207 RIRITDNMFC217 AGYKPDEGKR227 GDACEGDSGG237 PFVMKSPFNN 247 RWYQMGIVSW257 GEGCDRDGKY267 GFYTHVFRLK277 KWIQKVIDQF287 G |
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| PDB ID: 3TU7 Human alpha-thrombin complexed with N-(methylsulfonyl)-D-phenylalanyl-N-((1-carbamimidoyl-4-piperidinyl)methyl)-l-prolinamide (BMS-189664) | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [2] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Compounds binding to the S2-S3 pockets of thrombin. J Med Chem. 2009 May 14;52(9):2708-15. | ||||
| REF 2 | Molecular design and structure--activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664. Bioorg Med Chem Lett. 2002 Jan 7;12(1):45-9. | ||||
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