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TitleDiscovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 6730-6744, Year 2021
Publish dateMar 10, 2020 (structure data deposition date)
AuthorsLee, E.C.Y. / McRiner, A.J. / Georgiadis, K.E. / Liu, J. / Wang, Z. / Ferguson, A.D. / Levin, B. / von Rechenberg, M. / Hupp, C.D. / Monteiro, M.I. ...Lee, E.C.Y. / McRiner, A.J. / Georgiadis, K.E. / Liu, J. / Wang, Z. / Ferguson, A.D. / Levin, B. / von Rechenberg, M. / Hupp, C.D. / Monteiro, M.I. / Keefe, A.D. / Olszewski, A. / Eyermann, C.J. / Centrella, P. / Liu, Y. / Arora, S. / Cuozzo, J.W. / Zhang, Y. / Clark, M.A. / Huguet, C. / Kohlmann, A.
External linksJ. Med. Chem. / PubMed:33955740
MethodsX-ray diffraction
Resolution1.64 - 1.75 Å
Structure data

PDB-6w44:
Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 4
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-6w45:
Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6w4c:
Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-SLJ:
5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-SLG:
2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid

ChemComp-SL7:
5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Inhibitor / Complex

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