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 | Suramin | Ligand Info | |||
| Canonical SMILES | CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C | ||||
| InChI | 1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80) | ||||
| InChIKey | FIAFUQMPZJWCLV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5361 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2H9T Crystal structure of human alpha-thrombin in complex with suramin | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFGE247 |
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| PDB ID: 3BF6 Thrombin:suramin complex | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFGE247 |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and thermodynamic analysis of thrombin:suramin interaction in solution and crystal phases. Biochim Biophys Acta. 2009 Jun;1794(6):873-81. | ||||
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