› 3o5n

X-ray diffraction
1.83Å resolution

Tetrahydroquinoline carboxylates are potent inhibitors of the Shank PDZ domain, a putative target in autism disorders

Released:
DOI: 10.2210/pdb3o5n/pdb
PDB entry 3o5n coloured by chain, front view.
PDB entry 3o5n coloured by chain, side view.
PDB entry 3o5n coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Discovery, structure-activity relationship studies, and crystal structure of nonpeptide inhibitors bound to the Shank3 PDZ domain.
Saupe J, Roske Y, Schillinger C, Kamdem N, Radetzki S, Diehl A, Oschkinat H, Krause G, Heinemann U, Rademann J
ChemMedChem 6 1411-22 (2011)
PMID: 21626699

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-175437 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
SH3 and multiple ankyrin repeat domains protein 3 Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 112 amino acids
Theoretical weight: 12.21 KDa
Source organism: Mus musculus
Expression system: Escherichia coli
UniProt:
  • Canonical: Q4ACU6 (Residues: 562-669; Coverage: 6%)
Gene names: Kiaa1650, Prosap2, Shank3
Sequence domains: PDZ domain
Structure domains: Pdz3 Domain

Ligands and Environments

1 bound ligand:
Ligand BR0 1 x BR0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P21
Unit cell:
a: 55.954Å b: 64.063Å c: 101.924Å
α: 90° β: 90.09° γ: 90°
R-values:
R R work R free
0.236 0.233 0.283
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Ligand binding by PDZ domains.
Chi et al. (2012)
3 more

6 mentions without citation

Emerging Themes in PDZ Domain Signaling: Structure, Function, and Inhibition.
Liu et al. (2019)
5 more