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Structure paper

TitleDiscovery of AB680: A Potent and Selective Inhibitor of CD73.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 11448-11468, Year 2020
Publish dateJun 3, 2020 (structure data deposition date)
AuthorsLawson, K.V. / Kalisiak, J. / Lindsey, E.A. / Newcomb, E.T. / Leleti, M.R. / Debien, L. / Rosen, B.R. / Miles, D.H. / Sharif, E.U. / Jeffrey, J.L. ...Lawson, K.V. / Kalisiak, J. / Lindsey, E.A. / Newcomb, E.T. / Leleti, M.R. / Debien, L. / Rosen, B.R. / Miles, D.H. / Sharif, E.U. / Jeffrey, J.L. / Tan, J.B.L. / Chen, A. / Zhao, S. / Xu, G. / Fu, L. / Jin, L. / Park, T.W. / Berry, W. / Moschutz, S. / Scaletti, E. / Strater, N. / Walker, N.P. / Young, S.W. / Walters, M.J. / Schindler, U. / Powers, J.P.
External linksJ. Med. Chem. / PubMed:32614585
MethodsX-ray diffraction
Resolution1.9 - 2.17 Å
Structure data

PDB-6z9b:
Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative A830 (compound 16 in publication) in the closed form (crystal form III)
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

PDB-6z9d:
Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative AB680 (compound 55 in publication) in the closed form (crystal form III)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-QCQ:
[[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

ChemComp-HOH:
WATER

ChemComp-QDH:
[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-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 / zinc enzyme / nucleotide analog / inhibitor / Arcus Biosciences

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