2KP8

Ligand bound to a model peptide that mimics the open fusogenic form

2KP8 の概要

• エントリーDOI: 10.2210/pdb2kp8/pdb
• 分子名称: Model peptide, 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid (2 entities in total)
• 機能のキーワード: protein/ligand, unknown function
• 由来する生物種: Escherichia coli
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 25057.00

構造登録者

Olejniczak, E.T. (登録日: 2009-10-09, 公開日: 2010-01-19, 最終更新日: 2024-05-22)

主引用文献

Stewart, K.D.,Huth, J.R.,Ng, T.I.,McDaniel, K.,Hutchinson, R.N.,Stoll, V.S.,Mendoza, R.R.,Matayoshi, E.D.,Carrick, R.,Mo, H.,Severin, J.,Walter, K.,Richardson, P.L.,Barrett, L.W.,Meadows, R.,Anderson, S.,Kohlbrenner, W.,Maring, C.,Kempf, D.J.,Molla, A.,Olejniczak, E.T.
Non-peptide entry inhibitors of HIV-1 that target the gp41 coiled coil pocket.
Bioorg.Med.Chem.Lett., 20:612-617, 2010

PubMed Abstract: The ectodomain of HIV-1 gp41 mediates the fusion of viral and host cellular membranes. The peptide-based drug Enfuvirtide(1) is precedent that antagonists of this fusion activity may act as anti HIV-agents. Here, NMR screening was used to discover non-peptide leads against this target and resulted in the discovery of a new benzamide 1 series. This series is non-peptide, low molecular weight, and analogs have activity in a cell fusion assay with EC50 values ranging 3-41microM. Structural work on the gp41/benzamide 1 complex was determined by NMR spectroscopy using a designed model peptide system that mimics an open pocket of the fusogenic form of the protein.

PubMed: 20004576
DOI: 10.1016/j.bmcl.2009.11.076

実験手法

SOLUTION NMR