6F96

Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(4-methoxyphenyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide

6F96 の概要

• エントリーDOI: 10.2210/pdb6f96/pdb
• 分子名称: DNA gyrase subunit B, 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide (3 entities in total)
• 機能のキーワード: binding sites, dna gyrase, inhibitors, pyridine-3-carboxamides, topoisomerase iv, isomerase
• 由来する生物種: Escherichia coli O157:H7
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 24684.70

構造登録者

Narramore, S.K.,Stevenson, C.E.M.,Lawson, D.M.,Maxwell, A.,Fishwick, C.W.G. (登録日: 2017-12-14, 公開日: 2019-01-30, 最終更新日: 2024-01-17)

主引用文献

Narramore, S.,Stevenson, C.E.M.,Maxwell, A.,Lawson, D.M.,Fishwick, C.W.G.
New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27:3546-3550, 2019

PubMed Abstract: Previously we have reported on a series of pyridine-3-carboxamide inhibitors of DNA gyrase and DNA topoisomerase IV that were designed using a computational de novo design approach and which showed promising antibacterial properties. Herein we describe the synthesis of additional examples from this series aimed specifically at DNA gyrase, along with crystal structures confirming the predicted mode of binding and in vitro ADME data which describe the drug-likeness of these compounds.

PubMed: 31257079
DOI: 10.1016/j.bmc.2019.06.015

実験手法

X-RAY DIFFRACTION (2.5 Å)