› 3wnr

X-ray diffraction
2.01Å resolution

Multiple binding modes of benzyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor

Released:
DOI: 10.2210/pdb3wnr/pdb
PDB entry 3wnr coloured by chain, front view.
PDB entry 3wnr coloured by chain, side view.
PDB entry 3wnr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor.
Spencer ES, Dale EJ, Gommans AL, Rutledge MT, Vo CT, Nakatani Y, Gamble AB, Smith RA, Wilbanks SM, Hampton MB, Tyndall JD
Eur J Med Chem 93 501-10 (2015)
PMID: 25743213

Function and Biology Details

Reactions catalysed: 
Keto-phenylpyruvate = enol-phenylpyruvate
L-dopachrome = 5,6-dihydroxyindole-2-carboxylate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-146863 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Macrophage migration inhibitory factor Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 114 amino acids
Theoretical weight: 12.36 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P14174 (Residues: 2-115; Coverage: 99%)
Gene names: GLIF, MIF, MMIF
Sequence domains: Macrophage migration inhibitory factor (MIF)
Structure domains: Macrophage Migration Inhibitory Factor

Ligands and Environments

4 bound ligands:
Ligand 9BE 3 x 9BE
Ligand SO4 5 x SO4
Ligand GOL 5 x GOL
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 68.48Å b: 68.64Å c: 86.47Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.152 0.15 0.2
Expression system: Escherichia coli

Quick links

Citations

5 review citations

The Role of Isothiocyanates as Cancer Chemo-Preventive, Chemo-Therapeutic and Anti-Melanoma Agents.
Mitsiogianni et al. (2019)
4 more