8QVA

Hexameric HIV-1 CA in complex with DDD01829894

8QVA の概要

• エントリーDOI: 10.2210/pdb8qva/pdb
• 関連するPDBエントリー: 5HGM 8QUB 8QUH 8QUI 8QUJ 8QUK 8QUL 8QUW 8QUX 8QUY 8QV1 8QV4 8QV9
• 分子名称: Spacer peptide 1, 1,2-ETHANEDIOL, 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, ... (4 entities in total)
• 機能のキーワード: capsid, viral protein
• 由来する生物種: Human immunodeficiency virus 1
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 25824.68

構造登録者

Petit, A.P.,Fyfe, P.K. (登録日: 2023-10-17, 公開日: 2024-03-27, 最終更新日: 2024-10-23)

主引用文献

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

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: 38581280
DOI: 10.1002/cmdc.202400025

実験手法

X-RAY DIFFRACTION (2 Å)