6SZG

Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GR839 and GSK513

6SZG の概要

• エントリーDOI: 10.2210/pdb6szg/pdb
• 分子名称: Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific), 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid, (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone, ... (5 entities in total)
• 機能のキーワード: inhibitor complex, transferase
• 由来する生物種: Acinetobacter baumannii
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 62255.70

構造登録者

Thorpe, J.H. (登録日: 2019-10-02, 公開日: 2020-01-22, 最終更新日: 2024-01-24)

主引用文献

Thorpe, J.H.,Wall, I.D.,Sinnamon, R.H.,Taylor, A.N.,Stavenger, R.A.
Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 76:40-46, 2020

PubMed Abstract: Direct soaking of protein crystals with small-molecule fragments grouped into complementary clusters is a useful technique when assessing the potential of a new crystal system to support structure-guided drug discovery. It provides a robustness check prior to any extensive crystal screening, a double check for assay binding cutoffs and structural data for binding pockets that may or may not be picked out in assay measurements. The structural output from this technique for three novel fragment molecules identified to bind to the antibacterial target Acinetobacter baumannii undecaprenyl pyrophosphate synthase are reported, and the different physicochemical requirements of a successful antibiotic are compared with traditional medicines.

PubMed: 31929185
DOI: 10.1107/S2053230X19017199

実験手法

X-RAY DIFFRACTION (1.84 Å)