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Structure paper

TitleFragment-based screening of programmed death ligand 1 (PD-L1).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 29, Page 786-790, Year 2019
Publish dateJan 10, 2019 (structure data deposition date)
AuthorsPerry, E. / Mills, J.J. / Zhao, B. / Wang, F. / Sun, Q. / Christov, P.P. / Tarr, J.C. / Rietz, T.A. / Olejniczak, E.T. / Lee, T. / Fesik, S.
External linksBioorg. Med. Chem. Lett. / PubMed:30728114
MethodsX-ray diffraction
Resolution1.27 - 2.792 Å
Structure data

PDB-6nm7:
PD-L1 IgV domain bound to fragment
Method: X-RAY DIFFRACTION / Resolution: 2.426 Å

PDB-6nm8:
IgV-V76T BMS compound 105
Method: X-RAY DIFFRACTION / Resolution: 2.792 Å

PDB-6nnv:
PD-L1 IgV domain complex with macro-cyclic peptide
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-6noj:
PD-L1 IgV domain V76T with fragment
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-6nos:
PD-L1 IgV domain V76T with fragment
Method: X-RAY DIFFRACTION / Resolution: 2.701 Å

PDB-6np9:
PD-L1 IgV domain V76T with fragment
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

Chemicals

ChemComp-22L:
5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

ChemComp-HOH:
WATER

ChemComp-KSD:
N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine

ChemComp-KW7:
methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate

ChemComp-KWA:
1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
  • synthetic construct (others)
Keywordsimmune system/inhibitor / Fragment-based screening / Structure-based design / PD-L1 inhibitor / Cancer drug discovery / Immunotherapy / IMMUNE SYSTEM / immune system-inhibitor complex

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