Table 2.

MD Simulation Round 2, including 4 WT-ActKR-ligand complexes and 4 WT-HedKR-ligand complexes prepared through structure alignment, using DM-ActKR-(m-oct-pp) and DM-ActKR-(m-tet-p) co-crystal structures as templates.

Aligned to WT-ActKR Front-Patch [a][b]		Aligned to WT-ActKR Back-Patch [a][b]
oct-pp	oct-p	tet-pp	tet-p
Aligned to WT-HedKR front-patch		Aligned to WT-HedKR back-patch
oct-pp	oct-p	tet-pp	tet-p

^[a] Each DM-ActKR-ligand pair were simulated in triplicate. ^[b] Ligand nomenclatures are the same as Table 1.