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Structure paper

TitleBicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 8544-8556, Year 2019
Publish dateMay 6, 2019 (structure data deposition date)
AuthorsKrajnc, A. / Brem, J. / Hinchliffe, P. / Calvopina, K. / Panduwawala, T.D. / Lang, P.A. / Kamps, J.J.A.G. / Tyrrell, J.M. / Widlake, E. / Saward, B.G. ...Krajnc, A. / Brem, J. / Hinchliffe, P. / Calvopina, K. / Panduwawala, T.D. / Lang, P.A. / Kamps, J.J.A.G. / Tyrrell, J.M. / Widlake, E. / Saward, B.G. / Walsh, T.R. / Spencer, J. / Schofield, C.J.
External linksJ. Med. Chem. / PubMed:31454231
MethodsX-ray diffraction
Resolution1.51 - 2.17 Å
Structure data

PDB-6rmf:
Crystal structure of NDM-1 with VNRX-5133
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-6rtn:
Crystal structure of OXA-10 with VNRX-5133
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-K9K:
(10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide

ChemComp-K9B:
(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-KJK:
(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Source
  • klebsiella pneumoniae (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsANTIMICROBIAL PROTEIN / metallo-beta-lactamase / antibiotic resistance / inhibitor / beta lactamase / boronates

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