2026-04-17T02:59:16Zhttps://recercat.cat/oai/request

oai:recercat.cat:2072/4552662026-03-13T07:02:45Zcom_2072_98col_2072_378192

urn:hdl:2072/455266 An Artificial Heme Enzyme for Cyclopropanation Reactions Villarino, Lara Splan, Kathryn E. Reddem, Eswar Alonso-Cotchico, Lur Gutiérrez de Souza, Cora Lledós, Agustí Maréchal, Jean-Didier Thunnissen, Andy-Mark Roelfes, Gerard Artificial metalloenzymes Biocatalysis Carbenes Enzyme design Heme enzymes Altres ajuts: PhD grant from the Generalitat de Catalunya An artificial heme enzyme was created through self-assembly from hemin and the lactococcal multidrug resistance regulator (LmrR). The crystal structure shows the heme bound inside the hydrophobic pore of the protein, where it appears inaccessible for substrates. However, good catalytic activity and moderate enantioselectivity was observed in an abiological cyclopropanation reaction. We propose that the dynamic nature of the structure of the LmrR protein is key to the observed activity. This was supported by molecular dynamics simulations, which showed transient formation of opened conformations that allow the binding of substrates and the formation of pre-catalytic structures. 2018 Article European Commission 280010 Agencia Estatal de Investigación CTQ2017-87889-P Angewandte Chemie (International ed. Internet) ; Vol. 57, Issue 26 (June 2018), p. 7785-7789 open access Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. https://creativecommons.org/licenses/by-nc/4.0/