Extended Data Fig. 1: The computationally assisted design and screening of lipidation mimics.
From: Computational design and genetic incorporation of lipidation mimics in living cells
(a) The procedure for predicting the HSA binding affinity (ΔG) of lipidation mimics. Lipidation mimics were docked to 7 sites of HSA (highlighted with red dash boxes) by AutoDock Vina. (b) The procedure for calculating RMSD. RMSD, defined as the average distance between the coordinates of the lipidation mimics obtained by docking and the coordinates of the reference ligand generated from the crystal structure, was calculated by LigRMSD. (c) The chemical structures of selected lipidation mimics and myristate whose linear carbon chains were numbered and colored in red. (d) The predicted cLog(P) of lipidation mimics in (C). (e) The HSA binding affinity of selected lipid mimics and fatty acids in the 7 binding sites of HSA. (f) The docking structure of 4HexyF (white) in the 7 binding sites of HSA. The amino acids surrounding 4HexyF for π-π interactions were highlighted by magenta. (g) Surface plasmon resonance analysis of HSA binding affinity of selected lipidation mimics. Data were fitted to single affinity mode and the binding affinities were shown.
