› 3lgp

X-ray diffraction
1.9Å resolution

Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor

Released:
DOI: 10.2210/pdb3lgp/pdb
PDB entry 3lgp coloured by chain, front view.
PDB entry 3lgp coloured by chain, side view.
PDB entry 3lgp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure and activity relationships of tartrate-based TACE inhibitors.
Li D, Popovici-Muller J, Belanger DB, Caldwell J, Dai C, David M, Girijavallabhan VM, Lavey BJ, Lee JF, Liu Z, Mazzola R, Rizvi R, Rosner KE, Shankar B, Spitler J, Ting PC, Vaccaro H, Yu W, Zhou G, Zhu Z, Niu X, Sun J, Guo Z, Orth P, Chen S, Kozlowski JA, Lundell DJ, Madison V, McKittrick B, Piwinski JJ, Shih NY, Shipps GW, Siddiqui MA, Strickland CO
Bioorg Med Chem Lett 20 4812-5 (2010)
PMID: 20638281

Function and Biology Details

Reaction catalysed: 
Narrow endopeptidase specificity. Cleaves Pro-Leu-Ala-Gln-Ala-|-Val-Arg-Ser-Ser-Ser in the membrane-bound, 26-kDa form of tumor necrosis factor alpha (TNF-alpha). Similarly cleaves other membrane-anchored, cell-surface proteins to 'shed' the extracellular domains.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-160275 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Disintegrin and metalloproteinase domain-containing protein 17 Chains: A, B
Molecule details ›
Chains: A, B
Length: 270 amino acids
Theoretical weight: 30.57 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: P78536 (Residues: 215-476; Coverage: 33%)
Gene names: ADAM17, CSVP, TACE
Sequence domains: Metallo-peptidase family M12
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

2 bound ligands:
Ligand ZN 2 x ZN
Ligand 50X 2 x 50X
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E DW
Spacegroup: P212121
Unit cell:
a: 73.344Å b: 76.618Å c: 103.506Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.201 0.244
Expression system: Trichoplusia ni

Quick links

Citations

1 review citation

Novel methods and strategies in the discovery of TACE inhibitors.
Murumkar et al. (2013)
4 other articles

2 mentions without citation

Targeting Metalloenzymes for Therapeutic Intervention.
Chen et al. (2019)
1 more