5BVL

Crystal structure of a de novo designed TIM-barrel

5BVL の概要

• エントリーDOI: 10.2210/pdb5bvl/pdb
• 分子名称: designed TIM barrel sTIM11 (2 entities in total)
• 機能のキーワード: tim-barrel, computational design, idealized scaffold, de novo protein
• 由来する生物種: synthetic construct
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 22896.45

構造登録者

Feldmeier, K.,Hocker, B. (登録日: 2015-06-05, 公開日: 2015-11-18, 最終更新日: 2024-05-01)

主引用文献

Huang, P.S.,Feldmeier, K.,Parmeggiani, F.,Fernandez Velasco, D.A.,Hocker, B.,Baker, D.
De novo design of a four-fold symmetric TIM-barrel protein with atomic-level accuracy.
Nat.Chem.Biol., 12:29-34, 2016

PubMed Abstract: Despite efforts for over 25 years, de novo protein design has not succeeded in achieving the TIM-barrel fold. Here we describe the computational design of four-fold symmetrical (β/α)8 barrels guided by geometrical and chemical principles. Experimental characterization of 33 designs revealed the importance of side chain-backbone hydrogen bonds for defining the strand register between repeat units. The X-ray crystal structure of a designed thermostable 184-residue protein is nearly identical to that of the designed TIM-barrel model. PSI-BLAST searches do not identify sequence similarities to known TIM-barrel proteins, and sensitive profile-profile searches indicate that the design sequence is distant from other naturally occurring TIM-barrel superfamilies, suggesting that Nature has sampled only a subset of the sequence space available to the TIM-barrel fold. The ability to design TIM barrels de novo opens new possibilities for custom-made enzymes.

PubMed: 26595462
DOI: 10.1038/nchembio.1966

実験手法

X-RAY DIFFRACTION (1.992 Å)