› 4pe0

X-ray diffraction
1.08Å resolution

Crystal Structure of Calcium-loaded S100B bound to SBi4434

Released:
DOI: 10.2210/pdb4pe0/pdb
PDB entry 4pe0 coloured by chain, front view.
PDB entry 4pe0 coloured by chain, side view.
PDB entry 4pe0 coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Covalent small molecule inhibitors of Ca(2+)-bound S100B.
Cavalier MC, Pierce AD, Wilder PT, Alasady MJ, Hartman KG, Neau DB, Foley TL, Jadhav A, Maloney DJ, Simeonov A, Toth EA, Weber DJ
Biochemistry 53 6628-40 (2014)
PMID: 25268459

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-135973 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Protein S100-B Chains: A, X
Molecule details ›
Chains: A, X
Length: 92 amino acids
Theoretical weight: 10.68 KDa
Source organism: Bos taurus
Expression system: Escherichia coli
UniProt:
  • Canonical: P02638 (Residues: 1-92; Coverage: 100%)
Gene name: S100B
Sequence domains:
Structure domains: EF-hand

Ligands and Environments

2 bound ligands:
Ligand NQS 2 x NQS
Ligand CA 4 x CA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P21
Unit cell:
a: 35.18Å b: 56.27Å c: 48.05Å
α: 90° β: 108.79° γ: 90°
R-values:
R R work R free
0.192 0.192 0.211
Expression system: Escherichia coli

Quick links

Citations

3 review citations

S100 proteins as therapeutic targets.
Bresnick AR. (2018)
2 more

3 mentions without citation

Covalent small molecule inhibitors of Ca(2+)-bound S100B.
Cavalier et al. (2014)
2 more