2NBT

NEURONAL BUNGAROTOXIN, NMR, 10 STRUCTURES

「1NBT」から置き換えられました

2NBT の概要

• エントリーDOI: 10.2210/pdb2nbt/pdb
• 分子名称: NEURONAL BUNGAROTOXIN (1 entity in total)
• 機能のキーワード: toxin, venom, neurotoxin
• 由来する生物種: Bungarus multicinctus (many-banded krait)
• 細胞内の位置: Secreted: P01398
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 14564.70

構造登録者

Oswald, R.E.,Sutcliffe, M.J.,Bamberger, M.,Loring, R.H.,Braswell, E.,Dobson, C.M. (登録日: 1997-10-29, 公開日: 1998-03-11, 最終更新日: 2024-10-16)

主引用文献

Sutcliffe, M.J.,Dobson, C.M.,Oswald, R.E.
Solution structure of neuronal bungarotoxin determined by two-dimensional NMR spectroscopy: calculation of tertiary structure using systematic homologous model building, dynamical simulated annealing, and restrained molecular dynamics.
Biochemistry, 31:2962-2970, 1992

PubMed Abstract: Neuronal bungarotoxin has previously been shown, using two-dimensional 1H NMR spectroscopy, to have a triple-stranded antiparallel beta-sheet structure which dimerizes in solution [Oswald, R.E., Sutcliffe, M.J., Bamberger, M., Loring, R.H., Braswell, E., & Dobson, C.M. (1991) Biochemistry 30, 4901-4909]. In this paper, structural calculations are described which use the 582 experimentally measured NOE restraints in conjunction with 27 phi-angle restraints from J-value measurements. The positions of the N-terminal region and C-terminal region were poorly defined in the calculated structures with respect to the remainder of the structure. The region of the structure containing the triple-stranded beta-sheet was, however, well defined and similar to that found in the structure of homologous alpha-bungarotoxin (45% amino acid identity). The experimental restraints did not result in a well-defined dimer interface region because of the small number of NOEs which could be identified in this region. An approach was therefore adopted which produced model structures based to varying degrees on the alpha-bungarotoxin structure. Fourteen different structures were generated in this manner and subsequently used as starting points for refinement using dynamical simulated annealing followed by restrained molecular dynamics. This approach, which combines NMR data and homologous model building, has enabled a family of structures to be proposed for the dimeric molecule. In particular, Phe49 has been identified as possibly playing an important role in dimer formation, this residue in one chain interacting with the corresponding residue in the adjacent chain.

PubMed: 1550821
DOI: 10.1021/bi00126a017

実験手法

SOLUTION NMR