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Int. J. Mol. Sci. 2016, 17(10), 1727;

Effects of Mutations on Structure–Function Relationships of Matrix Metalloproteinase-1

Department of Applied Sciences, Faculty of Health and Life Sciences, Northumbria University, Newcastle upon Tyne, NE1 8ST, UK
Department of Chemistry & Biochemistry, Florida Atlantic University, Jupiter, FL 33458, USA
Department of Chemistry, The Scripps Research Institute/Scripps Florida, Jupiter, FL 33458, USA
Authors to whom correspondence should be addressed.
Academic Editor: Charles J. Malemud
Received: 22 August 2016 / Revised: 16 September 2016 / Accepted: 3 October 2016 / Published: 14 October 2016
(This article belongs to the Collection Proteins and Protein-Ligand Interactions)
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Matrix metalloproteinase-1 (MMP-1) is one of the most widely studied enzymes involved in collagen degradation. Mutations of specific residues in the MMP-1 hemopexin-like (HPX) domain have been shown to modulate activity of the MMP-1 catalytic (CAT) domain. In order to reveal the structural and conformational effects of such mutations, a molecular dynamics (MD) study was performed of in silico mutated residues in the X-ray crystallographic structure of MMP-1 complexed with a collagen-model triple-helical peptide (THP). The results indicate an important role of the mutated residues in MMP-1 interactions with the THP and communication between the CAT and the HPX domains. Each mutation has a distinct impact on the correlated motions in the MMP-1•THP. An increased collagenase activity corresponded to the appearance of a unique anti-correlated motion and decreased correlated motions, while decreased collagenase activity corresponded both to increased and decreased anti-correlated motions. View Full-Text
Keywords: matrix metalloproteinase-1; conformational flexibility; molecular dynamics simulations; mutations; correlated motions matrix metalloproteinase-1; conformational flexibility; molecular dynamics simulations; mutations; correlated motions

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Singh, W.; Fields, G.B.; Christov, C.Z.; Karabencheva-Christova, T.G. Effects of Mutations on Structure–Function Relationships of Matrix Metalloproteinase-1. Int. J. Mol. Sci. 2016, 17, 1727.

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