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Structure paper

TitleDiscovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 582-588, Year 2020
Publish dateDec 8, 2019 (structure data deposition date)
AuthorsMitcheltree, M.J. / Li, D. / Achab, A. / Beard, A. / Chakravarthy, K. / Cheng, M. / Cho, H. / Eangoor, P. / Fan, P. / Gathiaka, S. ...Mitcheltree, M.J. / Li, D. / Achab, A. / Beard, A. / Chakravarthy, K. / Cheng, M. / Cho, H. / Eangoor, P. / Fan, P. / Gathiaka, S. / Kim, H.Y. / Lesburg, C.A. / Lyons, T.W. / Martinot, T.A. / Miller, J.R. / McMinn, S. / O'Neil, J. / Palani, A. / Palte, R.L. / Sauri, J. / Sloman, D.L. / Zhang, H. / Cumming, J.N. / Fischer, C.
External linksAcs Med. Chem. Lett. / PubMed:32292567
MethodsX-ray diffraction
Resolution1.8 - 2.02 Å
Structure data

PDB-6v7c:
Human Arginase1 Complexed with Bicyclic Inhibitor Compound 3
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6v7d:
Human Arginase1 Complexed with Bicyclic Inhibitor Compound 10
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-6v7e:
Human Arginase1 Complexed with Bicyclic Inhibitor Compound 12
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-6v7f:
Human Arginase1 Complexed with Bicyclic Inhibitor Compound 13
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

Chemicals

ChemComp-MN:
Unknown entry

ChemComp-QR1:
{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)

ChemComp-HOH:
WATER

ChemComp-QR4:
{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)

ChemComp-QRA:
3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

ChemComp-QRJ:
{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / AGONIST / ARG (ARGINASE) / BICYCLIC / IMMUNOTHERAPY / METALLOENZYME / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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