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TitleDiscovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 3935-3955, Year 2020
Publish dateJan 19, 2020 (structure data deposition date)
AuthorsBeatty, J.W. / Lindsey, E.A. / Thomas-Tran, R. / Debien, L. / Mandal, D. / Jeffrey, J.L. / Tran, A.T. / Fournier, J. / Jacob, S.D. / Yan, X. ...Beatty, J.W. / Lindsey, E.A. / Thomas-Tran, R. / Debien, L. / Mandal, D. / Jeffrey, J.L. / Tran, A.T. / Fournier, J. / Jacob, S.D. / Yan, X. / Drew, S.L. / Ginn, E. / Chen, A. / Pham, A.T. / Zhao, S. / Jin, L. / Young, S.W. / Walker, N.P. / Leleti, M.R. / Moschutz, S. / Strater, N. / Powers, J.P. / Lawson, K.V.
External linksJ. Med. Chem. / PubMed:32212732
MethodsX-ray diffraction
Resolution1.94 - 2.09 Å
Structure data

PDB-6xue:
Human Ecto-5'-nucleotidase (CD73) in complex with A2396 (compound 74 in publication) in the closed form in crystal form IV
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-6xug:
Human Ecto-5'-nucleotidase (CD73) in complex with A2410 (compound 53 in publication) in the closed form in crystal form IV
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-6xuq:
Human Ecto-5'-nucleotidase (CD73) in complex with A1618 (compound 1b in publication) in the closed state in crystal form III
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-PO4:
PHOSPHATE ION

ChemComp-O1H:
4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile

ChemComp-HOH:
WATER

ChemComp-O1Q:
4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole

ChemComp-O1T:
[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE / non-nucleotide inhibitor / Arcus Biosciences

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