Extended Data Fig. 3: Computationally aided design of functional lipidation mimics.
From: Computational design and genetic incorporation of lipidation mimics in living cells
(a) Candidate lipid mimics with -ΔG > 8.2 and cLogP > 4.0 were plotted based on their ΔG and cLog(P) values. The dash line indicated the RMSD threshold of around 2.20 for Fs, 2.29 for Ws, and 2.93 for As and Ks. UAAs with RMSD above the threshold were colored with grey. UAAs with RMSD values below the threshold on the left side of the dash line had a high chance of being recognized by orthogonal aaRSs. (b) The chemical structure of candidate lipid mimics. (c) Phenylalanine derivatives in (B) were plotted based on RMSD and aliphatic carbon chains length. The RMSD value was dramatically increased when length of aliphatic carbon chains was greater than 9.
