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Structure paper

TitleDiscovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 9623-9649, Year 2020
Publish dateFeb 26, 2020 (structure data deposition date)
AuthorsHu, Y. / Shi, H. / Zhou, M. / Ren, Q. / Zhu, W. / Zhang, W. / Zhang, Z. / Zhou, C. / Liu, Y. / Ding, X. ...Hu, Y. / Shi, H. / Zhou, M. / Ren, Q. / Zhu, W. / Zhang, W. / Zhang, Z. / Zhou, C. / Liu, Y. / Ding, X. / Shen, H.C. / Yan, S.F. / Dey, F. / Wu, W. / Zhai, G. / Zhou, Z. / Xu, Z. / Ji, Y. / Lv, H. / Jiang, T. / Wang, W. / Xu, Y. / Vercruysse, M. / Yao, X. / Mao, Y. / Yu, X. / Bradley, K. / Tan, X.
External linksJ. Med. Chem. / PubMed:32787097
MethodsX-ray diffraction
Resolution1.701 - 2.254 Å
Structure data

PDB-6m1j:
The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x
Method: X-RAY DIFFRACTION / Resolution: 1.701 Å

PDB-6m1s:
The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12o
Method: X-RAY DIFFRACTION / Resolution: 2.254 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-SO4:
SULFATE ION

ChemComp-NA:
Unknown entry

ChemComp-EZ6:
1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-EZ9:
3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid

ChemComp-CL:
Unknown entry

Source
  • pseudomonas aeruginosa (strain atcc 15692 / dsm 22644 / cip 104116 / jcm 14847 / lmg 12228 / 1c / prs 101 / pao1) (bacteria)
KeywordsISOMERASE / DNA GYRASE / TOPOISOMERASE / ATPASE DOMAIN

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