| Structural highlights
4tyd is a 12 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
| | Ligands: | , ,
| | Resources: | FirstGlance, OCA, RCSB, PDBsum |
Publication Abstract from PubMed
Structural homology between thrombin inhibitors and the early tetrapeptide HCV protease inhibitor led to the bioisosteric replacement of the P2 proline by a 2,4-disubstituted azetidine within the macrocyclic beta-strand mimic. Molecular modeling guided the design of the series. This approach was validated by the excellent activity and selectivity in biochemical and cell based assays of this novel series and confirmed by the co-crystal structure of the inhibitor with the NS3/4A protein (PDB code: 4TYD).
Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease.,Parsy C, Alexandre FR, Brandt G, Caillet C, Cappelle S, Chaves D, Convard T, Derock M, Gloux D, Griffon Y, Lallos L, Leroy F, Liuzzi M, Loi AG, Moulat L, Musiu C, Rahali H, Roques V, Seifer M, Standring D, Surleraux D Bioorg Med Chem Lett. 2014 Aug 9. pii: S0960-894X(14)00833-6. doi:, 10.1016/j.bmcl.2014.08.002. PMID:25155387[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
References
- ↑ Parsy C, Alexandre FR, Brandt G, Caillet C, Cappelle S, Chaves D, Convard T, Derock M, Gloux D, Griffon Y, Lallos L, Leroy F, Liuzzi M, Loi AG, Moulat L, Musiu C, Rahali H, Roques V, Seifer M, Standring D, Surleraux D. Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease. Bioorg Med Chem Lett. 2014 Aug 9. pii: S0960-894X(14)00833-6. doi:, 10.1016/j.bmcl.2014.08.002. PMID:25155387 doi:http://dx.doi.org/10.1016/j.bmcl.2014.08.002
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