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Literature DB >> 12825789

Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding.

Gabriele Costantino¹, Antonio Macchiarulo, Maxim Belenikin, Roberto Pellicciari.

Abstract

The interdomain movements of the ligand binding domain (LBD) of mGluR1 in response to agonist or antagonist binding are studied by 2 ns molecular dynamics (MD) simulations. Our results indicate that MD is able to reproduce many of the experimentally determined features of the open and closed conformations of LBD. Analysis of the ligand behavior over time allows to delineate some of the molecular determinants responsible for the agonist-induced or antagonist-blocked LBD responses.

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Year: 2002 PMID： 12825789 DOI： 10.1023/a:1023876410800

Source DB: PubMed Journal: J Comput Aided Mol Des ISSN： 0920-654X Impact factor: 3.686

9 in total

1. Structural views of the ligand-binding cores of a metabotropic glutamate receptor complexed with an antagonist and both glutamate and Gd3+.

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Journal: Proc Natl Acad Sci U S A Date: 2002-02-26 Impact factor: 11.205

2. A model for the functioning of family 3 GPCRs.

Authors: Marie-Laure Parmentier; Laurent Prézeau; Joël Bockaert; Jean-Philippe Pin
Journal: Trends Pharmacol Sci Date: 2002-06 Impact factor: 14.819

3. The ligand-binding domain in metabotropic glutamate receptors is related to bacterial periplasmic binding proteins.

Authors: P J O'Hara; P O Sheppard; H Thøgersen; D Venezia; B A Haldeman; V McGrane; K M Houamed; C Thomsen; T L Gilbert; E R Mulvihill
Journal: Neuron Date: 1993-07 Impact factor: 17.173

4. Molecular dynamics simulations of the conformational changes of the glutamate receptor ligand-binding core in the presence of glutamate and kainate.

Authors: J Mendieta; G Ramírez; F Gago
Journal: Proteins Date: 2001-09-01

1 in total

1. Estimation of ligand efficacies of metabotropic glutamate receptors from conformational forces obtained from molecular dynamics simulations.

Authors: Sirish Kaushik Lakkaraju; Fengtian Xue; Alan I Faden; Alexander D MacKerell
Journal: J Chem Inf Model Date: 2013-05-21 Impact factor: 4.956

1 in total

Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding.

1. Structural views of the ligand-binding cores of a metabotropic glutamate receptor complexed with an antagonist and both glutamate and Gd3+.

2. A model for the functioning of family 3 GPCRs.

3. The ligand-binding domain in metabotropic glutamate receptors is related to bacterial periplasmic binding proteins.

4. Molecular dynamics simulations of the conformational changes of the glutamate receptor ligand-binding core in the presence of glutamate and kainate.

5. Structural basis of glutamate recognition by a dimeric metabotropic glutamate receptor.

6. Role of the large extracellular domain of metabotropic glutamate receptors in agonist selectivity determination.

7. Metabotropic glutamate receptors: targets for therapy of cerebral ischaemia.

8. A family of metabotropic glutamate receptors.

9. Molecular dynamics simulations of the ligand-binding domain of the ionotropic glutamate receptor GluR2.

1. Estimation of ligand efficacies of metabotropic glutamate receptors from conformational forces obtained from molecular dynamics simulations.