› 4pe0

X-ray diffraction
1.08Å resolution

Crystal Structure of Calcium-loaded S100B bound to SBi4434

Released:
DOI: 10.2210/pdb4pe0/pdb
PDB 4pe0 coloured by chain and viewed from the front.
PDB 4pe0 coloured by chain and viewed from the side.
PDB 4pe0 coloured by chain and viewed from the top.
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
OpenAccess logo 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)
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

2 review citations

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

2 mentions without citation

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