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Structure paper

TitleStructure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 3400-3418, Year 2024
Publish dateMay 6, 2022 (structure data deposition date)
AuthorsDong, S. / Zhao, Z. / Tang, H. / Li, G. / Pan, J. / Gu, X. / Jiang, J. / Xiao, L. / Scapin, G. / Hunter, D.N. ...Dong, S. / Zhao, Z. / Tang, H. / Li, G. / Pan, J. / Gu, X. / Jiang, J. / Xiao, L. / Scapin, G. / Hunter, D.N. / Yang, D. / Huang, Y. / Bennett, F. / Yang, S.W. / Mandal, M. / Su, J. / Tudge, C. / deJesus, R.K. / Ding, F.X. / Lombardo, M. / Hicks, J.D. / Fischmann, T. / Mirza, A. / Dayananth, P. / Painter, R.E. / Villafania, A. / Garlisi, C.G. / Zhang, R. / Mayhood, T.W. / Si, Q. / Li, N. / Amin, R.P. / Bhatt, B. / Chen, F. / Regan, C.P. / Regan, H. / Lin, X. / Wu, J. / Leithead, A. / Pollack, S.R. / Scott, J.D. / Nargund, R.P. / Therien, A.G. / Black, T. / Young, K. / Pasternak, A.
External linksJ. Med. Chem. / PubMed:38387069
MethodsX-ray diffraction
Resolution1 - 1.15 Å
Structure data

PDB-7uya:
Inhibitor bound VIM1
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7uyb:
Inhibitor bound VIM1
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7uyc:
Inhibitor bound VIM1
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7uyd:
Inhibitor bound VIM1
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-9c5p:
Inhibitor bound VIM1
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

Chemicals

ChemComp-ZN:
Unknown entry

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

ChemComp-HOH:
WATER

ChemComp-OK0:
(2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide

ChemComp-MG:
Unknown entry

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

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACT:
ACETATE ION

PDB-1auq:
A1 DOMAIN OF VON WILLEBRAND FACTOR

Source
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE

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