Table 1:

List of experimental allostery hotspots,⁵² their locations in the protein structure and whether they are featured in various structural and dynamic analyses based on MD simulations.^a

Residue	Location	Property
49	α4	CP; JS
53	α4	CP
82	α5	JS; LB
86	α5	LB
100	α6	CP; JS; LB
102	α6	CP; JS
103	16	JS; SOP; CP; LB
105	16	CP; LB
116–118	α7	JS (1); COV (1); SOP (2); LB (2)
120–123	α7	JS (1); COV (3)
125–126	17	JS (1); COV (1)
127–129	α8	JS (1); COV (3)
132–135	α8	COV (2); CP; LB (2)
137–139	α8	COV (1); SOP (1)
142–145	α8	—
147–152	α8	CP (3); JS (2); COV (4); LB
193–203	α10	JS (6)

^a.The analyses include CP: Contact probability; JS: Jensen-Shannon divergence for dihedral distributions; COV: covariance with ligand/DNA binding sites; SOP: Sub-optimal path analysis that connects the ligand-binding and DNA-binding sites. Numbers in parentheses indicate the number of residues identified in a given segment. “LB” indicates that the residue(s) is (are) observed to be in contact with the ligand in ligand-bound simulations (Fig. 3).