Kinetic and structural assessment of the reduction of human 2-Cys peroxiredoxins by thioredoxins (Supporting Data)

Abstract

This compressed file contains the data supporting the article “Kinetic and structural assessment of the reduction of human 2-Cys peroxiredoxins by thioredoxins”, by Sebastián F. Villar, Laura Corrales-González, Belén Márquez de los Santos, Joaquín Dalla Rizza, Ari Zeida, Ana Denicola and Gerardo Ferrer-Sueta, Published in FEBS Journal in 2023.

The data are arranged in folders by the Figure in which they were used, and the file names are descriptive of the contents. Figure 2/ Prx2 HsTrx1, Figure 2/ Prx2 HsTrx2 and Figure 2/ Prx2 EcTrx contain the individual fluorescence time courses that were averaged and presented in Figure 2B.

Figure 3/ Figure 3A contain the individual fluorescence time courses that were averaged and presented in Figure 3A.

Figure 3/ Prx1 HsTrx1, Figure 3/ Prx1 HsTrx2 and Figure 3/ Prx1 EcTrx contain the individual fluorescence time courses that were averaged and presented in Figure 3B.

Figure 4/ HsTrx1 + Prx2, contains the individual fluorescence time courses that were averaged, selected and presented in Figure 4A.

Figure 4/ HsTrx2 + Prx2, contains the individual fluorescence time courses that were averaged, selected and presented in Figure 4B.

Figure 4/ EcTrx + Prx2, contains the individual fluorescence time courses that were averaged, selected and presented in Figure 4C.

Figure 4/ HsTrx1 + DTDPY, HsTrx2 + DTDPY, and EcTrx + DTDPY contains the individual absorbance time courses that were used to fit the rate constants that were averaged and presented in Figure 4E.

Figure 5/ Contains the starting structures of the seleceted Trx-HsPrx2 complexes from the docking that were the input for the molecular dynamics simulations. Furtheremore, the 500 ns trajectories of each Trx-HsPrx2 complex (Trx nucleophilic cysteine in thiol state) are included in dcd format (the pdb file named "Trx(SH)-HsPrx2" is used as coordinate file to visualize the trajectories). The data of panels B and C is included in csv format.

Figure 6/ The 500 ns trajectories of each Trx-HsPrx2 complex (now with the Trx nucleophilic cysteine in thiolate state) are included in dcd format (the pdb file named "Trx(S-)-HsPrx2" is used as coordinate file to visualize the trajectories). Additionally, the data of panels A-D and F is provided.

Figure 7/ The 500 ns trajectory of HsTrx1(S-) is included in dcd format (the pdb file named "HsTrx1(S-)_alone" is used as coordinate file to visualize the trajectory). Additionally, the data of panels A and B is provided. The PDB structures represented in panel C are included.