› 5dkq

X-ray diffraction
1.59Å resolution

Crystal Structure of Calcium-loaded S100B bound to SBi4214

Released:
DOI: 10.2210/pdb5dkq/pdb
PDB 5dkq coloured by chain and viewed from the front.
PDB 5dkq coloured by chain and viewed from the side.
PDB 5dkq coloured by chain and viewed from the top.
Source organism: Bos taurus
Primary publication:
Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
Cavalier MC, Ansari MI, Pierce AD, Wilder PT, McKnight LE, Raman EP, Neau DB, Bezawada P, Alasady MJ, Charpentier TH, Varney KM, Toth EA, MacKerell AD, Coop A, Weber DJ
J Med Chem 59 592-608 (2016)
PMID: 26727270

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 Chain: A
Molecule details ›
Chain: A
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 CA 2 x CA
Ligand 5D0 1 x 5D0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P41212
Unit cell:
a: 63.485Å b: 63.485Å c: 48.275Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.204 0.23
Expression system: Escherichia coli

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Citations

1 review citation

Computational functional group mapping for drug discovery.
Guvench O. (2016)
6 other articles