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Structure paper

TitleStructure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 1380-1388, Year 2021
Publish dateOct 30, 2020 (structure data deposition date)
AuthorsLu, M. / Zhang, H. / Li, D. / Childers, M. / Pu, Q. / Palte, R.L. / Gathiaka, S. / Lyons, T.W. / Palani, A. / Fan, P.W. ...Lu, M. / Zhang, H. / Li, D. / Childers, M. / Pu, Q. / Palte, R.L. / Gathiaka, S. / Lyons, T.W. / Palani, A. / Fan, P.W. / Spacciapoli, P. / Miller, J.R. / Cho, H. / Cheng, M. / Chakravarthy, K. / O'Neil, J. / Eangoor, P. / Beard, A. / Kim, H.Y. / Sauri, J. / Gunaydin, H. / Sloman, D.L. / Siliphaivanh, P. / Cumming, J. / Fischer, C.
External linksAcs Med. Chem. Lett. / PubMed:34527178
MethodsX-ray diffraction
Resolution1.801 - 2.27 Å
Structure data

PDB-7klk:
Human Arginase1 Complexed with Inhibitor Compound 3a
Method: X-RAY DIFFRACTION / Resolution: 1.801 Å

PDB-7kll:
Human Arginase1 Complexed with Inhibitor Compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-7klm:
Human Arginase1 Complexed with Inhibitor Compound 24a
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

Chemicals

ChemComp-MN:
Unknown entry

ChemComp-XFP:
3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-XFG:
3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron

ChemComp-0IZ:
3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron

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

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