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TitleTerphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 11614-11636, Year 2021
Publish dateMar 20, 2019 (structure data deposition date)
AuthorsMuszak, D. / Surmiak, E. / Plewka, J. / Magiera-Mularz, K. / Kocik-Krol, J. / Musielak, B. / Sala, D. / Kitel, R. / Stec, M. / Weglarczyk, K. ...Muszak, D. / Surmiak, E. / Plewka, J. / Magiera-Mularz, K. / Kocik-Krol, J. / Musielak, B. / Sala, D. / Kitel, R. / Stec, M. / Weglarczyk, K. / Siedlar, M. / Domling, A. / Skalniak, L. / Holak, T.A.
External linksJ. Med. Chem. / PubMed:34313116
MethodsX-ray diffraction
Resolution2.2 - 2.3 Å
Structure data

PDB-6r3k:
Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7nld:
Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-JQT:
(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-UGZ:
N-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methoxy-[1,1'-biphenyl]-4-yl)(methyl)amino)ethyl)methanesulfonamide

Source
  • homo sapiens (human)
KeywordsIMMUNE SYSTEM / PD-L1 / PD-1 / immune checkpoint / cancer / inhibitor

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