Tertiary structure of erabutoxin b in aqueous solution as elucidated by two-dimensional nuclear magnetic resonance

Hideki Hatanaka, Miyuki Oka, Daisuke Kohda, Shin Ichi Tate, Akiko Suda, Nobuo Tamiya, Fuyuhiko Inagaki

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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 (∅, xl) 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 0.06 Å for backbone atoms (N, Cα and C’). The protein consists of a core region from which three finger-like loops emerge outwards. It includes a short, two-stranded antiparallel β-sheet of residues 2 to 5 and 13 to 16, a three-stranded antiparallel B-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 Å and 1.7 Å 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 α-neurotoxins showed structural characteristics similar to those of erabutoxin b.

Original languageEnglish
Pages (from-to)155-166
Number of pages12
JournalJournal of Molecular Biology
Volume240
Issue number2
DOIs
Publication statusPublished - Jul 7 1994

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Magnetic Resonance Spectroscopy
Disulfides
Elapid Venoms
Neurotoxins
Protons
Hydrogen
Peptides
erabutoxin b
Proteins

All Science Journal Classification (ASJC) codes

  • Molecular Biology

Cite this

Tertiary structure of erabutoxin b in aqueous solution as elucidated by two-dimensional nuclear magnetic resonance. / Hatanaka, Hideki; Oka, Miyuki; Kohda, Daisuke; Tate, Shin Ichi; Suda, Akiko; Tamiya, Nobuo; Inagaki, Fuyuhiko.

In: Journal of Molecular Biology, Vol. 240, No. 2, 07.07.1994, p. 155-166.

Research output: Contribution to journalArticle

Hatanaka, Hideki ; Oka, Miyuki ; Kohda, Daisuke ; Tate, Shin Ichi ; Suda, Akiko ; Tamiya, Nobuo ; Inagaki, Fuyuhiko. / Tertiary structure of erabutoxin b in aqueous solution as elucidated by two-dimensional nuclear magnetic resonance. In: Journal of Molecular Biology. 1994 ; Vol. 240, No. 2. pp. 155-166.
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