9BHN

Solution NMR structure of halichondamide A, a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki

9BHN の概要

• エントリーDOI: 10.2210/pdb9bhn/pdb
• NMR情報: BMRB: 31170
• 分子名称: Halichondamide A (1 entity in total)
• 機能のキーワード: natural product, marine sponge, cyclic peptide, biosynthetic protein
• 由来する生物種: Halichondria bowerbanki
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 1326.67

構造登録者

Agarwal, V.,McShan, A.C.,Zhong, W. (登録日: 2024-04-21, 公開日: 2024-08-21, 最終更新日: 2024-11-06)

主引用文献

Zhong, W.,Olugbami, J.O.,Rathakrishnan, P.,Mohanty, I.,Moore, S.G.,Garg, N.,Oyelere, A.K.,Turner, T.L.,McShan, A.C.,Agarwal, V.
Discovery and Folding Dynamics of a Fused Bicyclic Cysteine Knot Undecapeptide from the Marine Sponge Halichondria bowerbanki.
J.Org.Chem., 89:12748-12752, 2024

PubMed Abstract: We describe the discovery and structure of an undecapeptide natural product from a marine sponge, termed halichondamide A, that is morphed into a fused bicyclic ring topology via two disulfide bonds. Molecular dynamics simulations allow us to posit that the installation of one disulfide bond biases the intermediate peptide conformation and predisposes the formation of the second disulfide bond. The natural product was found to be mildly cytotoxic against liver and breast cancer cell lines.

PubMed: 39189383
DOI: 10.1021/acs.joc.4c01104

実験手法

SOLUTION NMR