2DCR

Fully automated solution structure determination of the Fes SH2 domain

2DCR の概要

• エントリーDOI: 10.2210/pdb2dcr/pdb
• 関連するPDBエントリー: 1WQU
• NMR情報: BMRB: 6331
• 分子名称: Proto-oncogene tyrosine-protein kinase Fes/Fps (1 entity in total)
• 機能のキーワード: sh2 domain, fes, feline sarcoma oncogene, fully automated structure determination, flya algorithm, transferase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 12506.11

構造登録者

Lopez-Mendez, B.,Guntert, P. (登録日: 2006-01-12, 公開日: 2006-10-17, 最終更新日: 2024-05-29)

主引用文献

Lopez-Mendez, B.,Guntert, P.
Automated protein structure determination from NMR spectra
J.AM.CHEM.SOC., 128:13112-13122, 2006

PubMed Abstract: Fully automated structure determination of proteins in solution (FLYA) yields, without human intervention, three-dimensional protein structures starting from a set of multidimensional NMR spectra. Integrating existing and new software, automated peak picking over all spectra is followed by peak list filtering, the generation of an ensemble of initial chemical shift assignments, the determination of consensus chemical shift assignments for all (1)H, (13)C, and (15)N nuclei, the assignment of NOESY cross-peaks, the generation of distance restraints, and the calculation of the three-dimensional structure by torsion angle dynamics. The resulting, preliminary structure serves as additional input to the second stage of the procedure, in which a new ensemble of chemical shift assignments and a refined structure are calculated. The three-dimensional structures of three 12-16 kDa proteins computed with the FLYA algorithm coincided closely with the conventionally determined structures. Deviations were below 0.95 A for the backbone atom positions, excluding the flexible chain termini. 96-97% of all backbone and side-chain chemical shifts in the structured regions were assigned to the correct residues. The purely computational FLYA method is suitable for substituting all manual spectra analysis and thus overcomes a main efficiency limitation of the NMR method for protein structure determination.

PubMed: 17017791
DOI: 10.1021/ja061136l

実験手法

SOLUTION NMR