› 3lkj

X-ray diffraction
2.5Å resolution

Small Molecule Inhibition of the TNF Family Cyokine CD40 Ligand Through a Subunit Fracture Mechanism

Released:
DOI: 10.2210/pdb3lkj/pdb
PDB entry 3lkj coloured by chain, front view.
PDB entry 3lkj coloured by chain, side view.
PDB entry 3lkj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Small molecule inhibition of the TNF family cytokine CD40 ligand through a subunit fracture mechanism.
Silvian LF, Friedman JE, Strauch K, Cachero TG, Day ES, Qian F, Cunningham B, Fung A, Sun L, Shipps GW, Su L, Zheng Z, Kumaravel G, Whitty A
ACS Chem Biol 6 636-47 (2011)
PMID: 21417339

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151586 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
CD40 ligand, soluble form Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 141 amino acids
Theoretical weight: 15.3 KDa
Source organism: Homo sapiens
Expression system: Saccharomyces cerevisiae
UniProt:
  • Canonical: P29965 (Residues: 121-261; Coverage: 54%)
Gene names: CD40L, CD40LG, TNFSF5, TRAP
Sequence domains: TNF(Tumour Necrosis Factor) family
Structure domains: Jelly Rolls

Ligands and Environments

2 bound ligands:
Ligand NAG 6 x NAG
Ligand LKJ 1 x LKJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P212121
Unit cell:
a: 63.303Å b: 67.607Å c: 108.534Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.23 0.226 0.305
Expression system: Saccharomyces cerevisiae

Quick links

Citations

9 review citations

Small-molecule inhibitors of protein-protein interactions: progressing toward the reality.
Arkin et al. (2014)
8 more

7 mentions without citation

In silico structure-based approaches to discover protein-protein interaction-targeting drugs.
Shin et al. (2017)
6 more