Articles | Volume 4, issue 1
Research article
24 Feb 2023
Research article |  | 24 Feb 2023

Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR

Sarah Kuschert, Martin Stroet, Yanni Ka-Yan Chin, Anne Claire Conibear, Xinying Jia, Thomas Lee, Christian Reinhard Otto Bartling, Kristian Strømgaard, Peter Güntert, Karl Johan Rosengren, Alan Edward Mark, and Mehdi Mobli

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Cited articles

Allain, F., Mareuil, F., Menager, H., Nilges, M., and Bardiaux, B.: ARIAweb: a server for automated NMR structure calculation, Nucleic Acids Res., 48, W41–W47,, 2020. 
Armstrong, D. A., Kaas, Q., and Rosengren, K. J.: Prediction of disulfide dihedral angles using chemical shifts, Chem. Sci., 9, 6548–6556,, 2018. 
Barber, K. W. and Rinehart, J.: The ABCs of PTMs, Nat. Chem. Biol., 14, 188–192,, 2018. 
Bartling, C. R. O., Alexopoulou, F., Kuschert, S., Chin, Y. K. Y., Jia, X., Sereikaite, V., Özcelik, D., Jensen, T. M., Jain, P., Nygaard, M. M., Harpsøe, K., Gloriam, D. E., Mobli, M., and Strømgaard, K.: Comprehensive Peptide Cyclization Examination Yields Optimized APP Scaffolds with Improved Affinity toward Mint2, J. Med. Chem.,, 2023. 
Short summary
The 20 genetically encoded amino acids provide the basis for most proteins and peptides that make up the machinery of life. This limited repertoire is vastly expanded by the introduction of non-canonical amino acids (ncAAs). Studying the structure of protein-containing ncAAs requires new computational representations that are compatible with existing modelling software. We have developed an online tool for this to aid future structural studies of this class of complex biopolymer.