8QVA
Hexameric HIV-1 CA in complex with DDD01829894
Summary for 8QVA
| Entry DOI | 10.2210/pdb8qva/pdb |
| Related | 5HGM 8QUB 8QUH 8QUI 8QUJ 8QUK 8QUL 8QUW 8QUX 8QUY 8QV1 8QV4 8QV9 |
| Descriptor | Spacer peptide 1, 1,2-ETHANEDIOL, 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, ... (4 entities in total) |
| Functional Keywords | capsid, viral protein |
| Biological source | Human immunodeficiency virus 1 |
| Total number of polymer chains | 1 |
| Total formula weight | 25824.68 |
| Authors | Petit, A.P.,Fyfe, P.K. (deposition date: 2023-10-17, release date: 2024-03-27, Last modification date: 2024-10-23) |
| Primary citation | Lang, S.,Fletcher, D.A.,Petit, A.P.,Luise, N.,Fyfe, P.,Zuccotto, F.,Porter, D.,Hope, A.,Bellany, F.,Kerr, C.,Mackenzie, C.J.,Wyatt, P.G.,Gray, D.W. Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19:e202400025-e202400025, 2024 Cited by PubMed Abstract: Identification and assessment of novel targets is essential to combat drug resistance in the treatment of HIV/AIDS. HIV Capsid (HIV-CA), the protein playing a major role in both the early and late stages of the viral life cycle, has emerged as an important target. We have applied an NMR fragment screening platform and identified molecules that bind to the N-terminal domain (NTD) of HIV-CA at a site close to the interface with the C-terminal domain (CTD). Using X-ray crystallography, we have been able to obtain crystal structures to identify the binding mode of these compounds. This allowed for rapid progression of the initial, weak binding, fragment starting points to compounds 37 and 38, which have F-pK values of 5.3 and 5.4 respectively. PubMed: 38581280DOI: 10.1002/cmdc.202400025 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2 Å) |
Structure validation
Download full validation report
