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Structure paper

TitleDiscovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 6717-, Year 2009
Publish dateSep 10, 2009 (structure data deposition date)
AuthorsMcLean, L.R. / Zhang, Y. / Li, H. / Li, Z. / Lukasczyk, U. / Choi, Y.M. / Han, Z. / Prisco, J. / Fordham, J. / Tsay, J.T. ...McLean, L.R. / Zhang, Y. / Li, H. / Li, Z. / Lukasczyk, U. / Choi, Y.M. / Han, Z. / Prisco, J. / Fordham, J. / Tsay, J.T. / Reiling, S. / Vaz, R.J. / Li, Y.
External linksBioorg. Med. Chem. Lett. / PubMed:19836948
MethodsX-ray diffraction
Resolution1.58 - 1.93 Å
Structure data

PDB-3jsf:
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 638 at 1.93a resolution
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-3jsg:
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 707 at 1.58a resolution
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-3jtu:
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 708 at 1.86a resolution
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-XV1:
7-(2-fluorobenzyl)quinolin-8-ol

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-0IN:
7-(pyridin-3-ylmethyl)quinolin-8-ol

ChemComp-ZIN:
7-(pyridin-2-ylmethyl)quinolin-8-ol

Source
  • homo sapiens (human)
KeywordsISOMERASE / protein-ligand complex / Cytokine / Cytoplasm / Immune response / Inflammatory response / Innate immunity / Phosphoprotein / Secreted

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