5NQ4

Cytotoxin-1 in DPC-micelle

5NQ4 の概要

• エントリーDOI: 10.2210/pdb5nq4/pdb
• 関連するPDBエントリー: 5NPN
• NMR情報: BMRB: 34125
• 分子名称: Cytotoxin 1 (2 entities in total)
• 機能のキーワード: cytolytic peptide, cobra venom, cytotoxyc activity, three-finger protein, toxin
• 由来する生物種: Naja oxiana (Central Asian cobra)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 6831.34

構造登録者

Dubovskii, P.V.,Dubinnyi, M.A.,Volynsky, P.E.,Pustovalova, Y.E.,Konshina, A.G.,Utkin, Y.N.,Efremov, R.G.,Arseniev, A.S. (登録日: 2017-04-19, 公開日: 2017-12-13, 最終更新日: 2024-11-06)

主引用文献

Dubovskii, P.V.,Dubinnyi, M.A.,Volynsky, P.E.,Pustovalova, Y.E.,Konshina, A.G.,Utkin, Y.N.,Arseniev, A.S.,Efremov, R.G.
Impact of membrane partitioning on the spatial structure of an S-type cobra cytotoxin.
J. Biomol. Struct. Dyn., 36:3463-3478, 2018

PubMed Abstract: Cobra cytotoxins (CTs) belong to the three-fingered protein family. They are classified into S- and P-types, the latter exhibiting higher membrane-perturbing capacity. In this work, we investigated the interaction of CTs with phospholipid bilayers, using coarse-grained (CG) and full-atom (FA) molecular dynamics (MD). The object of this work is a CT of an S-type, cytotoxin I (CT1) from N.oxiana venom. Its spatial structure in aqueous solution and in the micelles of dodecylphosphocholine (DPC) were determined by H-NMR spectroscopy. Then, via CG- and FA MD-computations, we evaluated partitioning of CT1 molecule into palmitoyloleoylphosphatidylcholine (POPC) membrane, using the toxin spatial models, obtained either in aqueous solution, or detergent micelle. The latter model exhibits minimal structural changes upon partitioning into the membrane, while the former deviates from the starting conformation, loosing the tightly bound water molecule in the loop-2. These data show that the structural changes elicited by CT1 molecule upon incorporation into DPC micelle take place likely in the lipid membrane, although the mode of the interaction of this toxin with DPC micelle (with the tips of the all three loops) is different from its mode in POPC membrane (primarily with the tip of the loop-1 and both the tips of the loop-1 and loop-2).

PubMed: 28990854
DOI: 10.1080/07391102.2017.1389662

実験手法

SOLUTION NMR