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Structure paper

TitleRapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 16234-16251, Year 2022
Publish dateApr 14, 2022 (structure data deposition date)
AuthorsMandal, M. / Xiao, L. / Pan, W. / Scapin, G. / Li, G. / Tang, H. / Yang, S.W. / Pan, J. / Root, Y. / de Jesus, R.K. ...Mandal, M. / Xiao, L. / Pan, W. / Scapin, G. / Li, G. / Tang, H. / Yang, S.W. / Pan, J. / Root, Y. / de Jesus, R.K. / Yang, C. / Prosise, W. / Dayananth, P. / Mirza, A. / Therien, A.G. / Young, K. / Flattery, A. / Garlisi, C. / Zhang, R. / Chu, D. / Sheth, P. / Chu, I. / Wu, J. / Markgraf, C. / Kim, H.Y. / Painter, R. / Mayhood, T.W. / DiNunzio, E. / Wyss, D.F. / Buevich, A.V. / Fischmann, T. / Pasternak, A. / Dong, S. / Hicks, J.D. / Villafania, A. / Liang, L. / Murgolo, N. / Black, T. / Hagmann, W.K. / Tata, J. / Parmee, E.R. / Weber, A.E. / Su, J.
External linksJ. Med. Chem. / PubMed:36475645
MethodsX-ray diffraction
Resolution0.99 - 1.47 Å
Structure data

PDB-7uox:
NDM1-inhibitor co-structure
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7uoy:
NDM1-inhibitor co-structure
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-7up1:
NDM1-inhibitor co-structure
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7up2:
NDM1-inhibitor co-structure
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7up3:
NDM1-inhibitor co-structure
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-CA:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-CD:
Unknown entry

ChemComp-O0L:
(2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol

ChemComp-HOH:
WATER

ChemComp-O0F:
(6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide

ChemComp-NZR:
(2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide

ChemComp-NZ0:
(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

Source
  • klebsiella pneumoniae (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Metallo-beta-lactamase inhibitor / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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