Supplementary data.docx (1.14 MB)
Supplementary information. Salvianolic Acid B non-covalently interacts with the disordered c-Myc: a computational and spectroscopic-based study
figureposted on 2021-06-11, 13:30 authored by Neha Garg, Ashutosh SinghAshutosh Singh, Ankur Kumar, Prateek Kumar, Taniya Bhardwaj, Rajanish Giri
Figure S1: Molecular dynamics simulation of Myc protein extracted from Myc/MAX complex (PDB Id- 1NKP). (A) Before and after simulation structures of Myc. (B) Root mean square (Deviation; RMSD) and (Fluctuation; RMSF) analysis, and (C) Secondary structure element (SSE) analysis throughout the simulation period of 200 ns.
Figure S2: SSE analysis of unbound (29% SSE) (A) and Sal_Ac_B bound Myc200 (35% SSE) (B) during one microsecond simulation showed a gain in structural helicity after binding of compound, Sal_Ac_B.