› 5o45

X-ray diffraction
0.99Å resolution

Structure of human PD-L1 in complex with inhibitor

Released:
DOI: 10.2210/pdb5o45/pdb
PDB entry 5o45 coloured by chain, front view.
PDB entry 5o45 coloured by chain, side view.
PDB entry 5o45 coloured by chain, top view.
Source organisms:
Primary publication:
Bioactive Macrocyclic Inhibitors of the PD-1/PD-L1 Immune Checkpoint.
Magiera-Mularz K, Skalniak L, Zak KM, Musielak B, Rudzinska-Szostak E, Berlicki Ł, Kocik J, Grudnik P, Sala D, Zarganes-Tzitzikas T, Shaabani S, Dömling A, Dubin G, Holak TA
Angew Chem Int Ed Engl 56 13732-13735 (2017)
PMID: 28881104

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-166044 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Programmed cell death 1 ligand 1 Chain: A
Molecule details ›
Chain: A
Length: 129 amino acids
Theoretical weight: 14.79 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9NZQ7 (Residues: 17-134; Coverage: 43%)
Gene names: B7H1, CD274, PDCD1L1, PDCD1LG1, PDL1
Sequence domains: Immunoglobulin V-set domain
Structure domains: Immunoglobulins
PHE-MEA-9KK-SAR-ASP-VAL-MEA-TYR-SAR-TRP-TYR-LEU-CCS-GLY-NH2 Chain: B
Molecule details ›
Chain: B
Length: 15 amino acids
Theoretical weight: 1.81 KDa
Source organism: synthetic construct
Expression system: Not provided

Ligands and Environments

No bound ligands
3 modified residues:
Ligand MEA 2 x MEA
Ligand SAR 2 x SAR
Ligand CCS 1 x CCS

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P212121
Unit cell:
a: 31.814Å b: 53.682Å c: 80.926Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.114 0.112 0.137
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

16 review citations

Immunomodulators targeting the PD-1/PD-L1 protein-protein interaction: From antibodies to small molecules.
Yang et al. (2019)
15 more

10 mentions without citation

The Diverse Function of PD-1/PD-L Pathway Beyond Cancer.
Qin et al. (2019)
9 more