8VRI

E. coli peptidyl-prolyl cis-trans isomerase containing difluoro-leucines

8VRI の概要

• エントリーDOI: 10.2210/pdb8vri/pdb
• 分子名称: Peptidyl-prolyl cis-trans isomerase B, DI(HYDROXYETHYL)ETHER, TRIETHYLENE GLYCOL, ... (8 entities in total)
• 機能のキーワード: peptidyl-prolyl cis-trans isomerase, non-canonical amino acids, fluorinated leucine, isomerase
• 由来する生物種: Escherichia coli; 詳細
• タンパク質・核酸の鎖数: 5
• 化学式量合計: 98040.58

構造登録者

Frkic, R.L.,Jackson, C.J. (登録日: 2024-01-22, 公開日: 2024-05-22, 最終更新日: 2024-06-19)

主引用文献

Frkic, R.L.,Tan, Y.J.,Abdelkader, E.H.,Maleckis, A.,Tarcoveanu, E.,Nitsche, C.,Otting, G.,Jackson, C.J.
Conformational Preferences of the Non-Canonical Amino Acids (2 S ,4 S )-5-Fluoroleucine, (2 S ,4 R )-5-Fluoroleucine, and 5,5'-Difluoroleucine in a Protein.
Biochemistry, 63:1388-1394, 2024

PubMed Abstract: Proteins produced with leucine analogues, where CHF groups substitute specific methyl groups, can readily be probed by F NMR spectroscopy. As CF and CH groups are similar in hydrophobicity and size, fluorinated leucines are expected to cause minimal structural perturbation, but the impact of fluorine on the rotational freedom of CHF groups is unclear. We present high-resolution crystal structures of peptidyl-prolyl - isomerase B (PpiB) prepared with uniform high-level substitution of leucine by (2,4)-5-fluoroleucine, (2,4)-5-fluoroleucine, or 5,5'-difluoroleucine. Apart from the fluorinated leucine residues, the structures show complete structural conservation of the protein backbone and the amino acid side chains except for a single isoleucine side chain located next to a fluorine atom in the hydrophobic core of the protein. The carbon skeletons of the fluorinated leucine side chains are also mostly conserved. The CHF groups show a strong preference for staggered rotamers and often appear locked into single rotamers. Substitution of leucine CH groups for CHF groups is thus readily tolerated in the three-dimensional (3D) structure of a protein, and the rotation of CHF groups can be halted at cryogenic temperatures.

PubMed: 38742763
DOI: 10.1021/acs.biochem.4c00081

実験手法

X-RAY DIFFRACTION (1.65 Å)