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Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase

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Abstract

Lignin, a major constituent of plant call wall, is a phenolic heteropolymer. It plays a major role in the development of plants and their defense mechanism against pathogens. Therefore Lignin biosynthesis is one of the critical metabolic pathways. In lignin biosynthesis, the Cinnamoyl CoA reductase is a key enzyme which catalyzes the first step in the pathway. Cinnamoyl CoA reductase provides the substrates which represent the main transitional molecules of lignin biosynthesis pathway, exhibits a high in vitro kinetic preference for feruloyl CoA. In present study, the three-dimensional model of cinnamoyl CoA reductase was constructed based on the crystal structure of Grape Dihydroflavonol 4-Reductase. Furthermore, the docking studies were performed to understand the substrate interactions to the active site of CCR. It showed that residues ARG51, ASN52, ASP54 and ASN58 were involved in substrate binding. We also suggest that residue ARG51 in CCR is the determinant residue in competitive inhibition of other substrates. This structural and docking information have prospective implications to understand the mechanism of CCR enzymatic reaction with feruloyl CoA, however the approach will be applicable in prediction of substrates and engineering 3D structures of other enzymes as well.

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Acknowledgments

Research in VV’s laboratory is supported by XI OBC plan grant of University of Hyderabad. The authors wish to thank Prof. U.M.X. Sangodkar for his valuable suggestions.

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Authors and Affiliations

  1. Department of Biotechnology, Goa University, Taleigao Plateau, Goa, India, 403206

    Nirmal K. Prasad, Vikash Kumar, Ashish Kabra, Navneet Phogat & Manoj Kumar

  2. Department of Biotechnology and Bioinformatics Infrastructure Facility, University of Hyderabad, Gachibowli, Hyderabad, 500046, India

    Vaibhav Vindal

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  1. Nirmal K. Prasad
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  2. Vaibhav Vindal
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  3. Vikash Kumar
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Correspondence to Nirmal K. Prasad.

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Prasad, N.K., Vindal, V., Kumar, V. et al. Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase. J Mol Model 17, 533–541 (2011). https://doi.org/10.1007/s00894-010-0744-2

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  • DOI: https://doi.org/10.1007/s00894-010-0744-2

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