6F94

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

Summary for 6F94

• Entry DOI: 10.2210/pdb6f94/pdb
• Descriptor: DNA gyrase subunit B, 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide (3 entities in total)
• Functional Keywords: binding sites, dna gyrase, inhibitors, pyridine-3-carboxamides, topoisomerase iv, isomerase
• Biological source: Escherichia coli O157:H7
• Total number of polymer chains: 1
• Total formula weight: 24681.74

Authors

Narramore, S.K.,Stevenson, C.E.M.,Lawson, D.M.,Maxwell, A.,Fishwick, C.W.G. (deposition date: 2017-12-14, release date: 2019-06-26, Last modification date: 2024-01-17)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (2.35 Å)