› 7a00

X-ray diffraction
1.78Å resolution

Crystal structure of Shank1 PDZ in complex with L6F mutant of the C-terminal hexapeptide from GKAP

Released:
DOI: 10.2210/pdb7a00/pdb
PDB entry 7a00 coloured by chain, front view.
PDB entry 7a00 coloured by chain, side view.
PDB entry 7a00 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Query-guided protein-protein interaction inhibitor discovery.
Celis S, Hobor F, James T, Bartlett GJ, Ibarra AA, Shoemark DK, Hegedüs Z, Hetherington K, Woolfson DN, Sessions RB, Edwards TA, Andrews DM, Nelson A, Wilson AJ
OpenAccess logo Chem Sci 12 4753-4762 (2021)
PMID: 34163731

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
hetero dimer (preferred)
hetero tetramer
Assembly name:
PDBe Complex ID:
PDB-CPX-553542 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
SH3 and multiple ankyrin repeat domains protein 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 112 amino acids
Theoretical weight: 12.34 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9Y566 (Residues: 654-762; Coverage: 5%)
Gene name: SHANK1
Sequence domains: PDZ domain
L6F mutant of C-terminal hexapeptide from Guanylate kinase-associated protein Chains: C, D
Molecule details ›
Chains: C, D
Length: 7 amino acids
Theoretical weight: 778 Da
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

No bound ligands
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P212121
Unit cell:
a: 44.18Å b: 66.47Å c: 88.58Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 0.213 0.249
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

4 citation in other articles

A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Kenanova et al. (2023)
3 more

1 mention without citation

Query-guided protein-protein interaction inhibitor discovery.
Celis et al. (2021)