Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74

Pantouris, Georgios; Ho, Junming; Shah, Dilip; Syed, Mansoor Ali; Leng, Lin; Bhandari, Vineet; Bucala, Richard; Batista, Victor S.; Loria, J. Patrick; Lolis, Elias J.

doi:10.1002/anie.201803191

Title: Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74

Journal Article · 18 April 2018 · Angewandte Chemie (International Edition)

DOI: https://doi.org/10.1002/anie.201803191 · OSTI ID:1543472

Pantouris, Georgios ^[1]; Ho, Junming ^[2]; Shah, Dilip ^[3]; Syed, Mansoor Ali ^[4]; Leng, Lin ^[5]; Bhandari, Vineet ^[6]; Bucala, Richard ^[7]; Batista, Victor S. ^[8]; Loria, J. Patrick ^[9];

^[10]

Yale Univ., New Haven, CT (United States). School of Medicine, Dept. of Pharmacology
Yale Univ., New Haven, CT (United States). Dept. of Chemistry; Univ. of New South Wales, Sydney (Australia). School of Chemistry
Drexel Univ. College of Medicine, Philadelphia, PA (United States). Dept. of Pediatrics, Sectoin of Neonatal-Perinatal Medicine
Yale School of Medicine, New Haven, CT (United States). Dept. of Pediatrics
Yale School of Medicine, New Haven, CT (United States). Dept. of Internal Medicine
Drexel Univ. College of Medicine, Philadelphia, PA (United States). Dept. of Pediatrics, Sectoin of Neonatal-Perinatal Medicine; Yale School of Medicine, New Haven, CT (United States). Dept. of Pediatrics
Yale School of Medicine, New Haven, CT (United States). Dept. of Internal Medicine; Yale School of Medicine, New Haven, CT (United States). Yale Cancer Center
Yale Univ., New Haven, CT (United States). Dept. of Chemistry
Yale Univ., New Haven, CT (United States). Dept. of Chemistry; Yale School of Medicine, New Haven, CT (United States). Dept. of Molecular Biophysics and Biochemistry
Yale Univ., New Haven, CT (United States). School of Medicine, Dept. of Pharmacology; Yale School of Medicine, New Haven, CT (United States). Yale Cancer Center

Macrophage migration inhibitory factor (MIF) activates CD74, which leads to severe disorders including inflammation, autoimmune diseases and cancer under pathological conditions. Molecular dynamics (MD) simulations up to one microsecond revealed dynamical correlation between a residue located at the opening of one end of the MIF solvent channel, previously thought to be a consequence of homotrimerization, and residues in a distal region responsible for CD74 activation. Experiments verified the allosteric regulatory site and identified a pathway to this site via the MIF β-strands. Here, the reported findings provide fundamental insights on a dynamic mechanism that controls the MIF-induced activation of CD74.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 160100807

OSTI ID:: 1543472

Journal Information:: Angewandte Chemie (International Edition), Vol. 57, Issue 24; ISSN 1433-7851

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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