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Homology modelling and molecular dynamics aided analysis of ligand complexes demonstrates functional properties of lipid-transfer proteins encoded by the barley low-temperature-inducible gene family, blt4

Lookup NU author(s): Dr Zsolt Keresztessy, Emeritus Professor Monica Hughes

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Abstract

The homology modelling technique was used to predict the tertiary structures of three members of the low-temperature-inducible barley vegetative shoot epidermal lipid-transfer protein (LTP) family, BLT4, on the basis of the X-ray crystallographically determined three-dimensional structure of a maize seedling LTP. Differences between the maize LTP and the BLT4 family include amino acid substitutions around the entrance and inside the predicted hydrophobic binding tunnels of these proteins. Because of the deletion of the loop region corresponding to Val60-Gly62 of the maize LTP from all three BLT4 LTPs, their internal hydrophobic tunnels are longer. Molecular dynamics modelling shows that BLT4.9 can accommodate hexadecanoic acid in its binding tunnel in similar conformation to the maize LTP. However, modelled cis, cis-9,12-octadecandienoic acid had a more favourable interaction with the BLT4.9 LTP than with the maize protein. Di-cis, cis-9,12-octadecandienoyl phosphatidylglycerol and di-cis, cis-9,12-octadecandienoyl phosphatidylcholine were modelled in the BLT4.9 structure with the fatty acyl group at position I embedded in the binding tunnel and the group at position 2 located on the solvent accessible surface of the protein. The results of the modelling suggest that the phospholipid headgroup can form hydrogen and salt bridges with polar and charged residues outside the binding tunnel and the exposed hydrocarbon chain interacts with hydrophobic amino acids on the surface. These results are consistent with the proposal that BLT4 LTPs have a lipid-transfer function associated with frost acclimation in barley.

Publication metadata

Author(s): Keresztessy Z, Hughes MA

Publication type: Article

Publication status: Published

Journal: Plant Journal

Year: 1998

Volume: 14

Issue: 5

Pages: 523-533

Print publication date: 01/06/1998

ISSN (print): 0960-7412

ISSN (electronic): 1365-313X

Publisher: Wiley-Blackwell

URL: http://dx.doi.org/10.1046/j.1365-313X.1998.00149.x

DOI: 10.1046/j.1365-313X.1998.00149.x

PubMed id: 9675898

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