Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T73476 | Target Info | |||
| Target Name | Antithrombin-III (ATIII) | ||||
| Synonyms | SERPINC1; ATIII; AT3 | ||||
| Target Type | Successful Target | ||||
| Gene Name | SERPINC1 | ||||
| Biochemical Class | Serpin protein | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose | Ligand Info | |||
| Canonical SMILES | CC(=O)NC1C(C(C(OC1O)CO)O)O | ||||
| InChI | 1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1 | ||||
| InChIKey | OVRNDRQMDRJTHS-PVFLNQBWSA-N | ||||
| PubChem Compound ID | 82313 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1JVQ Crystal structure at 2.6A of the ternary complex between antithrombin, a P14-P8 reactive loop peptide, and an exogenous tetrapeptide | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
VDICTAKPRD
14 IPMNPMCIYN45 RRVWELSKAN55 SRFATTFYQH65 LADSKNDNDN75 IFLSPLSIST 85 AFAMTKLGAC95 NDTLQQLMEV105 FKFDTISEKT115 SDQIHFFFAK125 LNCRLYRKAN 135 KSSKLVSANR145 LFGDKSLTFN155 ETYQDISELV165 YGAKLQPLDF175 KENAEQSRAA 185 INKWVSNKTE195 GRITDVIPSE205 AINELTVLVL215 VNTIYFKGLW225 KSKFSPENTR 235 KELFYKADGE245 SCSASMMYQE255 GKFRYRRVAE265 GTQVLELPFK275 GDDITMVLIL 285 PKPEKSLAKV295 EKELTPEVLQ305 EWLDELEEMM315 LVVHMPRFRI325 EDGFSLKEQL 335 QDMGLVDLFS345 PEKSKLPGIV355 AEGRDDLYVS365 DAFHKAFLEV375 NEEGSEAAAS 385 TAVVIAGRSL395 NPNRVTFKAN405 RPFLVFIREV415 PLNTIIFMGR425 VANPCV |
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| PDB ID: 1LK6 Structure of dimeric antithrombin complexed with a P14-P9 reactive loop peptide and an exogenous tripeptide | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
VDICTAKPRD
14 IPMNPMCIYN45 RRVWELSKAN55 SRFATTFYQH65 LADSKNDNDN75 IFLSPLSIST 85 AFAMTKLGAC95 NDTLQQLMEV105 FKFDTISEKT115 SDQIHFFFAK125 LNCRLYRKAN 135 KSSKLVSANR145 LFGDKSLTFN155 ETYQDISELV165 YGAKLQPLDF175 KENAEQSRAA 185 INKWVSNKTE195 GRITDVIPSE205 AINELTVLVL215 VNTIYFKGLW225 KSKFSPENTR 235 KELFYKADGE245 SCSASMMYQE255 GKFRYRRVAE265 GTQVLELPFK275 GDDITMVLIL 285 PKPEKSLAKV295 EKELTPEVLQ305 EWLDELEEMM315 LVVHMPRFRI325 EDGFSLKEQL 335 QDMGLVDLFS345 PEKSKLPGIV355 AEGRDDLYVS365 DAFHKAFLEV375 NEEGSEAAAS 385 TAVVIAGRSL395 NPNRVTFKAN405 RPFLVFIREV415 PLNTIIFMGR425 VANPCV |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | How small peptides block and reverse serpin polymerisation. J Mol Biol. 2004 Sep 17;342(3):931-41. | ||||
| REF 2 | Serpin polymerization is prevented by a hydrogen bond network that is centered on his-334 and stabilized by glycerol. J Biol Chem. 2003 Apr 25;278(17):15116-22. | ||||
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