› 4fqo

X-ray diffraction
1.65Å resolution

Crystal Structure of Calcium-Loaded S100B Bound to SBi4211

Released:
DOI: 10.2210/pdb4fqo/pdb
PDB entry 4fqo coloured by chain, front view.
PDB entry 4fqo coloured by chain, side view.
PDB entry 4fqo coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B.
McKnight LE, Raman EP, Bezawada P, Kudrimoti S, Wilder PT, Hartman KG, Godoy-Ruiz R, Toth EA, Coop A, Mackerell AD, Weber DJ
ACS Med Chem Lett 3 975-979 (2012)
PMID: 23264854

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 Chain: A
Molecule details ›
Chain: A
Length: 89 amino acids
Theoretical weight: 10.29 KDa
Source organism: Bos taurus
UniProt:
  • Canonical: P02638 (Residues: 1-89; Coverage: 97%)
Gene name: S100B
Sequence domains:
Structure domains: EF-hand

Ligands and Environments

2 bound ligands:
Ligand CA 2 x CA
Ligand AZ3 1 x AZ3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P41212
Unit cell:
a: 63.079Å b: 63.079Å c: 48.998Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.2 0.199 0.214

Quick links

Citations

3 review citations

Some non-conventional biomolecular targets for diamidines. A short survey.
Huang et al. (2014)
2 more

2 mentions without citation

The evolution of S100B inhibitors for the treatment of malignant melanoma.
Hartman et al. (2013)
1 more