6OOO
Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-226.
Summary for 6OOO
| Entry DOI | 10.2210/pdb6ooo/pdb |
| Descriptor | HIV-1 LM/HT Clade A/E CRF01 gp120, 2-acetamido-2-deoxy-beta-D-glucopyranose, (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, ... (5 entities in total) |
| Functional Keywords | hiv-1 gp120, clade a/e cf01, viral protein, viral protein-inhibitor complex, viral protein/inhibitor |
| Biological source | Human immunodeficiency virus 1 |
| Total number of polymer chains | 1 |
| Total formula weight | 42273.96 |
| Authors | Tolbert, W.D.,Sherburn, R.,Pazgier, M. (deposition date: 2019-04-23, release date: 2020-03-11, Last modification date: 2024-11-13) |
| Primary citation | Grenier, M.C.,Ding, S.,Vezina, D.,Chapleau, J.P.,Tolbert, W.D.,Sherburn, R.,Schon, A.,Somisetti, S.,Abrams, C.F.,Pazgier, M.,Finzi, A.,Smith 3rd, A.B. Optimization of Small Molecules That Sensitize HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity. Acs Med.Chem.Lett., 11:371-378, 2020 Cited by PubMed Abstract: With approximately 37 million people living with HIV worldwide and an estimated 2 million new infections reported each year, the need to derive novel strategies aimed at eradicating HIV-1 infection remains a critical worldwide challenge. One potential strategy would involve eliminating infected cells via antibody-dependent cellular cytotoxicity (ADCC). HIV-1 has evolved sophisticated mechanisms to conceal epitopes located in its envelope glycoprotein (Env) that are recognized by ADCC-mediating antibodies present in sera from HIV-1 infected individuals. Our aim is to circumvent this evasion via the development of small molecules that expose relevant anti-Env epitopes and sensitize HIV-1 infected cells to ADCC. Rapid elaboration of an initial screening hit using parallel synthesis and structure-based optimization has led to the development of potent small molecules that elicit this humoral response. Efforts to increase the ADCC activity of this class of small molecules with the aim of increasing their therapeutic potential was based on our recent cocrystal structures with gp120 core. PubMed: 32184972DOI: 10.1021/acsmedchemlett.9b00445 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.4 Å) |
Structure validation
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