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TitleDiscovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 84, Page 129193-129193, Year 2023
Publish dateAug 22, 2022 (structure data deposition date)
AuthorsGathiaka, S. / Palte, R.L. / So, S.S. / Chai, X. / Richard Miller, J. / Kuvelkar, R. / Wen, X. / Cifelli, S. / Kreamer, A. / Liaw, A. ...Gathiaka, S. / Palte, R.L. / So, S.S. / Chai, X. / Richard Miller, J. / Kuvelkar, R. / Wen, X. / Cifelli, S. / Kreamer, A. / Liaw, A. / McLaren, D.G. / Fischer, C.
External linksBioorg. Med. Chem. Lett. / PubMed:36822300
MethodsX-ray diffraction
Resolution1.84 - 2.538 Å
Structure data

PDB-8e5m:
Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-8e5n:
Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10
Method: X-RAY DIFFRACTION / Resolution: 2.538 Å

Chemicals

ChemComp-MN:
Unknown entry

ChemComp-UKR:
1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-UL0:
1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / Arginase / hydrolase / urea cycle / metabolism / HYDROLASE-INHIBITOR complex / arginine metabolism

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