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TitleDiscovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 1380-1425, Year 2023
Publish dateJul 6, 2021 (structure data deposition date)
AuthorsCotman, A.E. / Durcik, M. / Benedetto Tiz, D. / Fulgheri, F. / Secci, D. / Sterle, M. / Mozina, S. / Skok, Z. / Zidar, N. / Zega, A. ...Cotman, A.E. / Durcik, M. / Benedetto Tiz, D. / Fulgheri, F. / Secci, D. / Sterle, M. / Mozina, S. / Skok, Z. / Zidar, N. / Zega, A. / Ilas, J. / Peterlin Masic, L. / Tomasic, T. / Hughes, D. / Huseby, D.L. / Cao, S. / Garoff, L. / Berruga Fernandez, T. / Giachou, P. / Crone, L. / Simoff, I. / Svensson, R. / Birnir, B. / Korol, S.V. / Jin, Z. / Vicente, F. / Ramos, M.C. / de la Cruz, M. / Glinghammar, B. / Lenhammar, L. / Henderson, S.R. / Mundy, J.E.A. / Maxwell, A. / Stevenson, C.E.M. / Lawson, D.M. / Janssen, G.V. / Sterk, G.J. / Kikelj, D.
External linksJ. Med. Chem. / PubMed:36634346
MethodsX-ray diffraction
Resolution1.16 - 2.2 Å
Structure data

PDB-7p2m:
E.coli GyrB24 with inhibitor LMD43 (EBL2560)
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7p2w:
E.coli GyrB24 with inhibitor LMD92 (EBL2682)
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7pqi:
Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with novobiocin
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7pql:
Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7pqm:
Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2888
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7ptf:
Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7ptg:
Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-N1N:
2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-4QR:
2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-MG:
Unknown entry

ChemComp-NOV:
NOVOBIOCIN / antibiotic*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-80S:
2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid

ChemComp-81N:
2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid

ChemComp-CA:
Unknown entry

ChemComp-MRD:
(4R)-2-METHYLPENTANE-2,4-DIOL / precipitant*YM

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

Source
  • escherichia coli (strain k12) (bacteria)
  • acinetobacter baumannii 1419130 (bacteria)
  • pseudomonas aeruginosa (strain atcc 15692 / dsm 22644 / cip 104116 / jcm 14847 / lmg 12228 / 1c / prs 101 / pao1) (bacteria)
KeywordsDNA BINDING PROTEIN / Gyrase / inhibitor / E.coli / complex / DNA gyrase / GyrB / antibacterial / isomerase

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