Table 5.

Binding affinities of lead compounds (score as kilocalorie/mole) and residue interactions to HγD NC-pocket domain

NC-pocket binding sites (no MAC binding sites)
Drug	Score	P 49	N 50	Y 51	S 52	G 53	Q 55	R 80	R 142	Y 144	L 145	L 146	M 147	P 148	D 150	Y 151	R 152	Q 155	D 156	W 157	G 158	A 159	T 160
B	−6.3																				X
C(S)	−7.8		X	X	X	X	X	X	X	X	X		X		X	X			X	X	X
C(R)	−7.8		X	X	X	X	X		X	X	X	X	X		X	X			X	X	X
D	−7.0		X	X	X		X	X					X		X		X		X		X	X	X
G	−7.2	X	X	X			X	X			X	X	X	X	X	X		X	X	X	X
H	−7.6		X	X	X	X	X	X		X	X		X		X	X	X			X	X
Bis-ANS	−7.8		X	X	X	X	54	79	X	X			X			X			X	X	X

For comparison, MAC binding sites uncovered by molecular docking are indicated in bold.