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

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

doi:https://doi.org/10.5194/mr-4-57-2023

Articles | Volume 4, issue 1

https://doi.org/10.5194/mr-4-57-2023

© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/mr-4-57-2023

© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.

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

Model code and software

ATB-UQ/fixnom: v1.0.1 Mehdi Mobli, Sarah Kuschert, and Martin Stroet https://doi.org/10.5281/zenodo.7655274

ATB-UQ/CYANA-Examples: v1.0.1 (v1.0.1) Sarah Kuschert and Martin Stroet https://doi.org/10.5281/zenodo.7655279

ATB-UQ/CYSX: v1.0 Mehdi Mobli and Martin Stroet https://doi.org/10.5281/zenodo.7649886

ATB-UQ/APP-RCM-CNS-Files: v1.0 Johan Rosengren and Martin Stroet https://doi.org/10.5281/zenodo.7649851

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.