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Interplay between structural rigidity and electrostatic interactions in the ligand binding domain of GluR2 by Tatyana Mamonova; Kirill Speranskiy; Maria Kurnikova is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## Abstract Using molecular dynamics (MD) simulations, computational protein modifications, and a novel theoretical methodology that determines structural rigidity/flexibility (the FIRST algorithm), we investigate how molecular structure and dynamics of the glutamate receptor ligand binding domain (GluR2 S1S2) facilitate its conformational transition. S1S2 is a two‐lobe protein, which undergoes a cleft closure conformational transition upon binding an agonist in the cleft between the two lobes; hence it is expected that the mechanism of this conformational transition can be characterized as a hinge‐type. However, in the rigidity analysis one lobe of the protein is identified as a single rigid cluster while the other one is structurally flexible, inconsistent with a presumed mechanical hinge mechanism. Instead, we characterize the cleft‐closing transition as a load and lock mechanism. We find that when two cross‐cleft hydrogen bonds are disrupted the protein undergoes a rapid cleft opening transition. At the same time, the dynamical behavior of the cleft in the presence of the glutamate ligand is only weakly affected by the S652 peptide bond in its flipped conformation observed in t

Who reads Interplay between structural rigidity and electrostatic interactions in the ligand binding domain of GluR2?

Author

Tatyana Mamonova; Kirill Speranskiy; Maria Kurnikova

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)

Published

2008

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)