| Structural highlights
5uov is a 2 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
| | Ligands: | , , , , |
| Related: | 5ult, 5upz |
| Resources: | FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT |
Publication Abstract from PubMed
Based upon molecular insights from the X-ray structures of inhibitor-bound HIV-1 protease complexes, we have designed a series of isophthalamide-derived inhibitors incorporating substituted pyrrolidines, piperidines and thiazolidines as P2-P3 ligands for specific interactions in the S2-S3 extended site. Compound 4b has shown an enzyme Ki of 0.025nM and antiviral IC50 of 69nM. An X-ray crystal structure of inhibitor 4b-HIV-1 protease complex was determined at 1.33A resolution. We have also determined X-ray structure of 3b-bound HIV-1 protease at 1.27A resolution. These structures revealed important molecular insight into the inhibitor-HIV-1 protease interactions in the active site.
Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.,Ghosh AK, Brindisi M, Nyalapatla PR, Takayama J, Ella-Menye JR, Yashchuk S, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H Bioorg Med Chem. 2017 Apr 9. pii: S0968-0896(17)30731-9. doi:, 10.1016/j.bmc.2017.04.005. PMID:28434781[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
References
- ↑ Ghosh AK, Brindisi M, Nyalapatla PR, Takayama J, Ella-Menye JR, Yashchuk S, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H. Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex. Bioorg Med Chem. 2017 Apr 9. pii: S0968-0896(17)30731-9. doi:, 10.1016/j.bmc.2017.04.005. PMID:28434781 doi:http://dx.doi.org/10.1016/j.bmc.2017.04.005
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