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Molecules 2005, 10(10), 1263-1271; doi:10.3390/10101263
Article

Theoretical Study of Molecular Determinants Involved in Signal Binding to the TraR Protein of Agrobacterium tumefaciens

1, 2 and 1,*
Received: 1 December 2004; Accepted: 20 April 2005 / Published: 31 October 2005
(This article belongs to the Special Issue 2004 RACI One-day Natural Products Group Symposium)
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Abstract: N-acylated homoserine lactone (AHL) mediated cell-cell communication in bacteria is dependent on the recognition of the cognate signal by its receptor. This interaction allows the receptor-ligand complex to act as a transcriptional activator, controlling the expression of a range of bacterial phenotypes, including virulence factor expression and biofilm formation. One approach to determine the key features of signal- binding is to model the intermolecular interactions between the receptor and ligand using computational-based modeling software (LigandFit). In this communication, we have modeled the crystal structure of the AHL receptor protein TraR and its AHL signal N-(3- oxooctanoyl)-homoserine lactone from Agrobacterium tumefaciens and compared it to the previously reported antagonist behaviour of a number of AHL analogues, in an attempt to determine structural constraints for ligand binding. We conclude that (i) a common conformation of the AHL in the hydrophobic and hydrophilic region exists for ligand-binding, (ii) a tail chain length threshold of 8 carbons is most favourable for ligand-binding affinity, (iii) the positive correlation in the docking studies could be used a virtual screening tool.
Keywords: Quorum sensing; TraR; N-acyl homoserine lactone; Molecular modeling; AHL receptor binding. Quorum sensing; TraR; N-acyl homoserine lactone; Molecular modeling; AHL receptor binding.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Goh, W.; Rice, S.; Kumar, N. Theoretical Study of Molecular Determinants Involved in Signal Binding to the TraR Protein of Agrobacterium tumefaciens. Molecules 2005, 10, 1263-1271.

AMA Style

Goh W, Rice S, Kumar N. Theoretical Study of Molecular Determinants Involved in Signal Binding to the TraR Protein of Agrobacterium tumefaciens. Molecules. 2005; 10(10):1263-1271.

Chicago/Turabian Style

Goh, W.; Rice, S.; Kumar, N. 2005. "Theoretical Study of Molecular Determinants Involved in Signal Binding to the TraR Protein of Agrobacterium tumefaciens." Molecules 10, no. 10: 1263-1271.



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