6DMH

A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant

6DMH の概要

• エントリーDOI: 10.2210/pdb6dmh/pdb
• 分子名称: Beta-lactamase, 1,2-ETHANEDIOL, (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, ... (4 entities in total)
• 機能のキーワード: complex, multi conformer model, antibiotic, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Serratia fonticola
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 30050.90

構造登録者

Hudson, B.M.,van Zundert, G.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. (登録日: 2018-06-05, 公開日: 2018-12-19, 最終更新日: 2024-05-01)

• 主引用文献: van Zundert, G.C.P.,Hudson, B.M.,de Oliveira, S.H.P.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H.; qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.; J. Med. Chem., 61:11183-11198, 2018; PubMed: 30457858; DOI: 10.1021/acs.jmedchem.8b01292

実験手法

X-RAY DIFFRACTION (1.3 Å)