Dynamic Water-Mediated Hydrogen Bonding in a Collagen Model Peptide

Biochemistry
Iwen FuJ Baum

Abstract

In the canonical (G-X-Y)(n) sequence of the fibrillar collagen triple helix, stabilizing direct interchain hydrogen bonding connects neighboring chains. Mutations of G can disrupt these interactions and are linked to connective tissue diseases. Here we integrate computational approaches with nuclear magnetic resonance (NMR) to obtain a dynamic view of hydrogen bonding distributions in the (POG)(4)(-)(POA)-(POG)(5) peptide, showing that the solution conformation, dynamics, and hydrogen bonding deviate from the reported X-ray crystal structure in many aspects. The simulations and NMR data provide clear evidence of inequivalent environments in the three chains. Molecular dynamics (MD) simulations indicate direct interchain hydrogen bonds in the leading chain, water bridges in the middle chain, and nonbridging waters in the trailing chain at the G → A substitution site. Theoretical calculations of NMR chemical shifts using a quantum fragmentation procedure can account for the unusual downfield NMR chemical shifts at the substitution sites and are used to assign the resonances to the individual chains. The NMR and MD data highlight the sensitivity of amide shifts to changes in the acceptor group from peptide carbonyls to water. The ...Continue Reading

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Citations

Mar 22, 2016·RSC Advances·Warispreet SinghTatyana G Karabencheva-Christova
Jun 28, 2016·Angewandte Chemie·Supriya PratiharDonghan Lee
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May 1, 2021·Chemical Communications : Chem Comm·Yoshifumi HashikawaYasujiro Murata
Jul 28, 2021·Chemical Communications : Chem Comm·Hua-Wei GuanYang Yu

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