6NM8

IgV-V76T BMS compound 105

Summary for 6NM8

• Entry DOI: 10.2210/pdb6nm8/pdb
• Descriptor: Programmed cell death 1 ligand 1, N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine (2 entities in total)
• Functional Keywords: fragment-based screening, structure-based design, pd-l1 inhibitor, cancer drug discovery, immunotherapy, immune system, immune system-inhibitor complex, immune system/inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 30059.37

Authors

Perry, E.,Zhao, B.,Fesik, S. (deposition date: 2019-01-10, release date: 2019-02-20, Last modification date: 2024-11-06)

Primary citation

Perry, 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.
Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29:786-790, 2019

PubMed Abstract: The PD-1 immune checkpoint pathway is a highly validated target for cancer immunotherapy. Despite the potential advantages of small molecule inhibitors over antibodies, the discovery of small molecule checkpoint inhibitors has lagged behind. To discover small molecule inhibitors of the PD-1 pathway, we have utilized a fragment-based approach. Small molecules were identified that bind to PD-L1 and crystal structures of these compounds bound to PD-L1 were obtained.

PubMed: 30728114
DOI: 10.1016/j.bmcl.2019.01.028

Experimental method

X-RAY DIFFRACTION (2.792 Å)