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Structure paper

TitleDiscovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 845-860, Year 2021
Publish dateMar 23, 2020 (structure data deposition date)
AuthorsSharif, E.U. / Kalisiak, J. / Lawson, K.V. / Miles, D.H. / Newcomb, E. / Lindsey, E.A. / Rosen, B.R. / Debien, L.P.P. / Chen, A. / Zhao, X. ...Sharif, E.U. / Kalisiak, J. / Lawson, K.V. / Miles, D.H. / Newcomb, E. / Lindsey, E.A. / Rosen, B.R. / Debien, L.P.P. / Chen, A. / Zhao, X. / Young, S.W. / Walker, N.P. / Strater, N. / Scaletti, E.R. / Jin, L. / Xu, G. / Leleti, M.R. / Powers, J.P.
External linksJ. Med. Chem. / PubMed:33399453
MethodsX-ray diffraction
Resolution2.44 - 2.66 Å
Structure data

PDB-6ye1:
Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A894 (compound 2n in publication) in the closed form (crystal form IV)
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

PDB-6ye2:
Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A1202 (compound 4a in publication) in the closed form (crystal form IV)
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-OO2:
[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid

ChemComp-HOH:
WATER

ChemComp-OO5:
[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid

ChemComp-CA:
Unknown entry

Source
  • homo sapiens (human)
KeywordsHYDROLASE / competitive nucleotide inhibitor

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