Table 1.

Molecular dynamics (MD) simulation round 1, including 24 DM-ActKR-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 DM-ActKR Front-Patch [a][b]			Aligned to DM-ActKR Back-Patch [a][b]
m-tet	m-tet-p	m-tet-pp	m-tet	m-tet-p [c]	m-tet-pp
tet	tet-p	tet-pp	tet	tet-p	tet-pp
m-oct	m-oct-p	m-oct-pp [c]	m-oct	m-oct-p	m-oct-pp
oct	oct-p	oct-pp	oct	oct-p	oct-pp

^[a] Each DM-ActKR-ligand pair were simulated in triplicate. ^[b] Ligand nomenclatures explained. Prefix: “m” means isoxazole mimic, without “m” means natural structure; Body: “tet” means tetraketide, “oct” means octaketide; Suffix: “p” means (unphosphorylated) pantetheine, “pp” means phosphopantetheine, and without suffix means the ligand only has polyketide moiety. ^[c] DM-ActKR-(m-oct-pp) (ligand binds to front-patch) and DM-ActKR-(m-tet-p) (ligand binds to back-patch) are experimental structures.