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Structure paper

TitleDiscovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 5398-5420, Year 2020
Publish dateJan 29, 2020 (structure data deposition date)
AuthorsLeger, P.R. / Hu, D.X. / Biannic, B. / Bui, M. / Han, X. / Karbarz, E. / Maung, J. / Okano, A. / Osipov, M. / Shibuya, G.M. ...Leger, P.R. / Hu, D.X. / Biannic, B. / Bui, M. / Han, X. / Karbarz, E. / Maung, J. / Okano, A. / Osipov, M. / Shibuya, G.M. / Young, K. / Higgs, C. / Abraham, B. / Bradford, D. / Cho, C. / Colas, C. / Jacobson, S. / Ohol, Y.M. / Pookot, D. / Rana, P. / Sanchez, J. / Shah, N. / Sun, M. / Wong, S. / Brockstedt, D.G. / Kassner, P.D. / Schwarz, J.B. / Wustrow, D.J.
External linksJ. Med. Chem. / PubMed:32302140
MethodsX-ray diffraction
Resolution2.69 - 2.99 Å
Structure data

PDB-6vn2:
USP7 IN COMPLEX WITH LIGAND COMPOUND 18
Method: X-RAY DIFFRACTION / Resolution: 2.93 Å

PDB-6vn3:
USP7 IN COMPLEX WITH LIGAND COMPOUND 23
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

PDB-6vn4:
USP7 IN COMPLEX WITH LIGAND COMPOUND 1
Method: X-RAY DIFFRACTION / Resolution: 2.69 Å

PDB-6vn5:
USP7 IN COMPLEX WITH LIGAND COMPOUND 7
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-6vn6:
USP7 IN COMPLEX WITH LIGAND COMPOUND 14
Method: X-RAY DIFFRACTION / Resolution: 2.99 Å

Chemicals

ChemComp-R44:
1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-R3Y:
1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione

ChemComp-R4D:
3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one

ChemComp-R41:
[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone

ChemComp-R4J:
[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone

ChemComp-ZN:
Unknown entry

Source
  • homo sapiens (human)
KeywordsHYDROLASE / USP7 / DUB / DEUBIQUITINASE

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