2N9A

3D Structure of Decoralin-NH2 by Solution NMR

2N9A の概要

• エントリーDOI: 10.2210/pdb2n9a/pdb
• NMR情報: BMRB: 25898
• 分子名称: Decoralin (1 entity in total)
• 機能のキーワード: antimicrobial peptides, leishmanicidal activity, membrane targeting peptides, antimicrobial protein
• 由来する生物種: Oreumenes decoratus (Potter wasp)
• 細胞内の位置: Secreted : P85870
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 1256.60

構造登録者

Fadel, V.,Cabrera, M.P.S. (登録日: 2015-11-12, 公開日: 2016-11-16, 最終更新日: 2024-11-20)

主引用文献

Guerra, M.E.R.,Fadel, V.,Maltarollo, V.G.,Baldissera, G.,Honorio, K.M.,Ruggiero, J.R.,Dos Santos Cabrera, M.P.
MD simulations and multivariate studies for modeling the antileishmanial activity of peptides.
Chem Biol Drug Des, 90:501-510, 2017

PubMed Abstract: Leishmaniasis, a protozoan-caused disease, requires alternative treatments with minimized side-effects and less prone to resistance development. Antimicrobial peptides represent a possible choice to be developed. We report on the prospection of structural parameters of 23 helical antimicrobial and leishmanicidal peptides as a tool for modeling and predicting the activity of new peptides. This investigation is based on molecular dynamic simulations (MD) in mimetic membrane environment, as most of these peptides share the feature of interacting with phospholipid bilayers. To overcome the lack of experimental data on peptides' structures, we started simulations from designed 100% α-helices. This procedure was validated through comparisons with NMR data and the determination of the structure of Decoralin-amide. From physicochemical features and MD results, descriptors were raised and statistically related to the minimum inhibitory concentration against Leishmania by the multivariate data analysis technique. This statistical procedure confirmed five descriptors combined by different loadings in five principal components. The leishmanicidal activity depends on peptides' charge, backbone solvation, volume, and solvent-accessible surface area. The generated model possesses good predictability (q  = 0.715, r  = 0.898) and is indicative for the most and the least active peptides. This is a novel theoretical path for structure-activity studies combining computational methods that identify and prioritize the promising peptide candidates.

PubMed: 28267894
DOI: 10.1111/cbdd.12970

実験手法

SOLUTION NMR