200
S. Sakkiah et al.
Table 10.2
Interactions between the 11 ligands and critical residues in human
α4β2 nAChR
Ligand ID
Name
H-bond
Pi-Pi
Pi–cation
Pi-Sigma
Hydrophobic
NCT
L-(-)-nicotine
NCT:H15-153:O
Y98-NCT
Y98, W154,
Y202-NCT:N2
W57NCT:H1,
H5
V96, L97, F151,
L121
IM4
Imidacloprid
Y195-IM4
V111, F119, F172
09O
1-(pyridin-3-yl)-1,4diazepane
09O:H5-W154:O
Y195-09O
W154-09O:N1
W57-09O:N1
L121
09P
1-(5-ethoxypyridin3-yl)-1,4-diazepane
09P:H3-W154:O
W154,Y195,Y20209P:N1
V96, L97, L121
09Q
1-(5-phenylpyridin3-yl)-1,4-diazepane
Y195-09Q:N2
F172-09Q:N2
M36, L121, L169,
F172
09R
1-(6-bromopyridin-3yl)-1,4-diazepane
W57-09R
Y202-09R:N3
V96, F119, L121,
F172
09S
ethoxypyridin-3-yl)1,4-diazepane
Y195:HH-09S:N3
Y195-09S
Y98, W154-9S:N1
V96, L97, F119,
L121, F172
LOB
Alpha-lobeline
W154-LOB
W154,Y195,
Y202-LOB:N1
LOBT155:HA
V96, L97, F151,
A110, V11, F119,
L121
QMR
Varenicline
Y202-QMR
W57-QMR
Y195-QMR:N1
W57-QMR:N1
Y195QMR:H1
V96, L97, F15, F119,
L121
SW4
yl]methoxy]pyridin3-yl]
cyclopropyl]ethanol
Y195:HHSW4:O1
F119-SW4:N2
V111, F119, F121
C5E
Cytisine
C5E:H6-S153:O;
C5E:H15-W154:O
W57-C5E
W154, Y202-C5E:N2 Y202-C5E:H4 V96, L97, F151,
L121