Ternary complex of macrophage migration inhibitory factor (mif) bound both to 4-hydroxyphenylpyruvate and to the allosteric inhibitor AV1013 (R-stereoisomer)

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 31% strand (DSSP).

Ligands and binding sites

• EN1 · (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid · ligand · 3 copies · chains A, C, B
• ENO · 3-(4-hydroxy-phenyl)pyruvic acid · ligand · 3 copies · chains A, C, B
• AVR · (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one · ligand · chains B, C
• CL · Chloride ion · ion · 8 copies · chains A, B, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• B–C · 1157 Ų buried · 18 hydrogen bonds · protein-protein
• A–C · 1153 Ų buried · 19 hydrogen bonds · protein-protein
• A–B · 1143 Ų buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 3IJJ · Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to… · the same entry in another collection · chain A against A, TM-score 1.00
• P14174 · AlphaFold monomer V2.0 prediction for macrophage migration inhibitory factor (P14174) · a predicted model of the same protein · chain B against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P14174
• Elsewhere: RCSB PDB 3IJJ · PDBe 3IJJ · UniProt P14174