› 4wr8

X-ray diffraction
2.6Å resolution

Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-180)

Released:
DOI: 10.2210/pdb4wr8/pdb
PDB entry 4wr8 coloured by chain, front view.
PDB entry 4wr8 coloured by chain, side view.
PDB entry 4wr8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor.
Dziedzic P, Cisneros JA, Robertson MJ, Hare AA, Danford NE, Baxter RH, Jorgensen WL
J Am Chem Soc 137 2996-3003 (2015)
PMID: 25697265

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, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R
Molecule details ›
Chains: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R
Length: 114 amino acids
Theoretical weight: 12.36 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
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

3 bound ligands:
Ligand SO4 53 x SO4
Ligand 3TX 6 x 3TX
Ligand NA 3 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P4212
Unit cell:
a: 138.644Å b: 138.644Å c: 266.586Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.225 0.222 0.28
Expression system: Escherichia coli BL21

Quick links

Citations

5 review citations

Metal Ion Modeling Using Classical Mechanics.
Li et al. (2017)
4 more

5 mentions without citation

Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor.
Dziedzic et al. (2015)
4 more