› 7vun

X-ray diffraction
2.7Å resolution

Design, modification, evaluation and cocrystal studies of novel phthalimides regulating PD-1/PD-L1 interaction

Released:
DOI: 10.2210/pdb7vun/pdb
PDB entry 7vun coloured by chain, front view.
PDB entry 7vun coloured by chain, side view.
PDB entry 7vun coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel phthalimides regulating PD-1/PD-L1 interaction as potential immunotherapy agents.
Sun C, Cheng Y, Liu X, Wang G, Min W, Wang X, Yuan K, Hou Y, Li J, Zhang H, Dong H, Wang L, Lou C, Sun Y, Yu X, Deng H, Xiao Y, Yang P
OpenAccess logo Acta Pharm Sin B 12 4446-4457 (2022)
PMID: 36561991

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo octamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-192786 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Programmed cell death 1 ligand 1 Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 126 amino acids
Theoretical weight: 14.4 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9NZQ7 (Residues: 18-134; Coverage: 43%)
Gene names: B7H1, CD274, PDCD1L1, PDCD1LG1, PDL1
Sequence domains: Immunoglobulin V-set domain

Ligands and Environments

1 bound ligand:
Ligand 8H7 4 x 8H7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: P212121
Unit cell:
a: 84.033Å b: 97.864Å c: 136.31Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.238 0.234 0.289
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Small molecule-based immunomodulators for cancer therapy.
Wu et al. (2022)
2 more

1 mention without citation

Novel phthalimides regulating PD-1/PD-L1 interaction as potential immunotherapy agents.
Sun et al. (2022)