› 6b1k

X-ray diffraction
1.17Å resolution

Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a)

Released:
DOI: 10.2210/pdb6b1k/pdb
PDB entry 6b1k coloured by chain, front view.
PDB entry 6b1k coloured by chain, side view.
PDB entry 6b1k coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
Dawson TK, Dziedzic P, Robertson MJ, Cisneros JA, Krimmer SG, Newton AS, Tirado-Rives J, Jorgensen WL
ACS Med Chem Lett 8 1287-1291 (2017)
PMID: 29259749

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

3 bound ligands:
Ligand C9G 3 x C9G
Ligand SO4 4 x SO4
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: I4122
Unit cell:
a: 116.904Å b: 116.904Å c: 102.188Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.136 0.135 0.154
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

Inhibition of Macrophage Migration Inhibitory Factor by a Chimera of Two Allosteric Binders.
Cirillo et al. (2020)

2 mentions without citation

Advances and Insights for Small Molecule Inhibition of Macrophage Migration Inhibitory Factor.
Trivedi-Parmar et al. (2018)
1 more