› 3hcm

X-ray diffraction
2Å resolution

Crystal structure of human S100B in complex with S45

Released:
DOI: 10.2210/pdb3hcm/pdb
PDB entry 3hcm coloured by chain, front view.
PDB entry 3hcm coloured by chain, side view.
PDB entry 3hcm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragmenting the S100B-p53 interaction: combined virtual/biophysical screening approaches to identify ligands.
Agamennone M, Cesari L, Lalli D, Turlizzi E, Del Conte R, Turano P, Mangani S, Padova A
ChemMedChem 5 428-35 (2010)
PMID: 20077460

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-137551 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Protein S100-B Chains: A, B
Molecule details ›
Chains: A, B
Length: 92 amino acids
Theoretical weight: 10.73 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P04271 (Residues: 1-92; Coverage: 100%)
Gene name: S100B
Sequence domains:
Structure domains: EF-hand

Ligands and Environments

3 bound ligands:
Ligand CA 4 x CA
Ligand S45 2 x S45
Ligand ACT 1 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: EMBL/DESY, HAMBURG BEAMLINE X11
Spacegroup: P21
Unit cell:
a: 35.257Å b: 57.797Å c: 47.745Å
α: 90° β: 111.41° γ: 90°
R-values:
R R work R free
0.231 0.227 0.311
Expression system: Escherichia coli

Quick links

Citations

2 review citations

State-of-the-art strategies for targeting protein-protein interactions by small-molecule inhibitors.
Sheng et al. (2015)
1 more

5 mentions without citation

S100 proteins in cancer.
Bresnick et al. (2015)
4 more