1FRA

TERTIARY STRUCTURE OF ERABUTOXIN B IN AQUEOUS SOLUTION ELUCIDATED BY TWO-DIMENSIONAL NUCLEAR MAGNETIC RESONANCE

1FRA の概要

• エントリーDOI: 10.2210/pdb1fra/pdb
• 分子名称: ERABUTOXIN B (1 entity in total)
• 機能のキーワード: toxin
• 由来する生物種: Laticauda semifasciata (broad-banded blue sea krait)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 6877.76

構造登録者

Hatanaka, H.,Kohda, D.,Inagaki, F. (登録日: 1994-03-28, 公開日: 1994-06-22, 最終更新日: 2024-11-06)

主引用文献

Hatanaka, H.,Oka, M.,Kohda, D.,Tate, S.,Suda, A.,Tamiya, N.,Inagaki, F.
Tertiary structure of erabutoxin b in aqueous solution as elucidated by two-dimensional nuclear magnetic resonance.
J.Mol.Biol., 240:155-166, 1994

PubMed Abstract: The three-dimensional structure of erabutoxin b, a short-chain neurotoxic peptide purified from the venom of the sea snake Laticauda semifasciata, was determined in aqueous solution by two-dimensional proton nuclear magnetic resonance and simulated annealing-based calculations. On the basis of 883 assigned nuclear Overhauser effect (NOE) connectivities, 676 final distance constraints were derived and used together with 38 torsion angle (phi, chi 1) constraints, four distance constraints derived from disulfide bridges and 30 distance constraints derived from hydrogen bonds. A total of 14 converged structures were obtained from 50 runs of calculations. The atomic root-mean-square difference about the mean coordinate positions (excluding the residues 18 to 22) is 0.60 A for backbone atoms (N, C alpha and C'). The protein consists of a core region from which three finger-like loops emerge outwards. It includes a short, two-stranded antiparallel beta-sheet of residues 2 to 5 and 13 to 16, a three-stranded antiparallel beta-sheet involving residues 23 to 30, 35 to 41 and 50 to 56, and four disulfide bridges in the core region. Comparison with two crystal structures of erabutoxin b at 1.4 A and 1.7 A resolution indicated that the solution and the crystal structures were very similar, but less defined regions were observed at the localized region of the tip of the central loop and the outside of the third loop in solution. Other short-chain alpha-neurotoxins showed structural characteristics similar to those of erabutoxin b.

PubMed: 8027999
DOI: 10.1006/jmbi.1994.1429

実験手法

SOLUTION NMR