Fig. 5: Structural landscapes of the AsLOV2 photocycle from the TRXL study.
a The landscape of Rg as a function of Dmax. b The landscape of distance between Ala523 and Ala543 (D1) as a function of distance between Phe403 and Glu412 (D2). Phe403 and Glu412 are located at the N- and C-terminals of the A’α helix, respectively, while Ala523 and Ala543 are located at the N- and C-terminals of the Jα helix, respectively. These distances track the light-induced structural changes of the A’α and Jα helices, respectively. c The landscape of solvent accessible surface area (SASA) among the A’α, Jα helices, and β-scaffold, (area 1 in the inset of Fig. 5d) as a function of root mean square deviation (RMSD) of the β-scaffold. The RMSD and SASA profiles unveil the β-scaffold’s structural alterations and exposure of the β-scaffold to the external environment in the direction of the two helices, respectively. d The landscape of SASA of area 1 as a function of the SASA among the β-scaffold and the remaining structural components of AsLOV2 excluding the A’α, Jα helices, and β-scaffold (area 2 in the inset). In the structure (inset), A’α, Jα helices, area 1 and area 2 are denoted by red, blue, yellow and purple, respectively. The SASA profile of area 2 demonstrates changes in the exposure of the β-scaffold to the external environment in the direction of the remaining structural components. For each case of I1 and I2, the parameters were determined from the 10 best structures obtained in the structural analysis. For P, from each dimer, two parameters were calculated from two monomer structures constituting the dimeric conformation (monomer A or monomer B in Fig. 6) based on the 10 best structures of P. The values were calculated from the optimal structure of the G (black dots), and these values were compared with those of I1, I2, and P. The parameters for I1, I2, monomer A, and monomer B are denoted by green, blue, red, and magenta dots, respectively. The parameters calculated from the entire structural pool used in the structural analysis are represented in the landscapes (gray dots).
