5F4U

HIV-1 gp120 complex with BNM-IV-197

5F4U の概要

• エントリーDOI: 10.2210/pdb5f4u/pdb
• 関連するPDBエントリー: 5F4L 5F4P 5F4R
• 分子名称: ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, 2-acetamido-2-deoxy-beta-D-glucopyranose, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide (3 entities in total)
• 機能のキーワード: gp120, viral protein
• 由来する生物種: Human immunodeficiency virus 1
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 81446.65

構造登録者

Liang, S.,Hendrickson, W.A. (登録日: 2015-12-03, 公開日: 2016-03-30, 最終更新日: 2024-10-30)

主引用文献

Melillo, B.,Liang, S.,Park, J.,Schon, A.,Courter, J.R.,LaLonde, J.M.,Wendler, D.J.,Princiotto, A.M.,Seaman, M.S.,Freire, E.,Sodroski, J.,Madani, N.,Hendrickson, W.A.,Smith, A.B.
Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
ACS Med Chem Lett, 7:330-334, 2016

PubMed Abstract: The optimization, based on computational, thermodynamic, and crystallographic data, of a series of small-molecule ligands of the Phe43 cavity of the envelope glycoprotein gp120 of human immunodeficiency virus (HIV) has been achieved. Importantly, biological evaluation revealed that the small-molecule CD4 mimics (4-7) inhibit HIV-1 entry into target cells with both significantly higher potency and neutralization breadth than previous congeners, while maintaining high selectivity for the target virus. Their binding mode was characterized via thermodynamic and crystallographic studies.

PubMed: 26985324
DOI: 10.1021/acsmedchemlett.5b00471

実験手法

X-RAY DIFFRACTION (3.1 Å)