Preferential Selectivity of Inhibitors with Human Tau Protein Kinase Gsk3𝜷 Elucidates Their Potential Roles for Off-Target Alzheimer’s Therapy

Table 6

Binding site residues of GSK3𝛽 interacting with 7 inhibitors when docked in the ATP Pocket.

Residues in the ATP binding site of GSK3β	ATP	Inhibitor 1	Inhibitor 2	Inhibitor 3	Inhibitor 4	Inhibitor 5	Inhibitor 6	Inhibitor 7	Number of interactions each residue has across inhibitors (within 6 Å)
I 62	4.4	—	3.62	2.35	4.09	3.98	2.90	2.84	6
G 63	5.4	—	—	—	—	—	4.50	3.20	3
N 64	5.24	—	—	—	—	—	—	4.56	4
G 65	4.03	—	—	—	—	—	—	—	1
S 66	2.82	—	—	—	—	—	—	—	1
F 67	3.21	—	—	—	—	—	—	—	1
V 70	5.9	4.09	—	5.20	—	—	5.37	—	4
A 83	5.46	4.96	5.51	—	5.80	—	5.03	—	5
K 85	2.64	3.03	—	3.21	5.02	—	—	2.84	5
E 97	4.59	—	—	—	—	—	—	—	1
V 110	5.1	—	3.35	—	—	—	—	—	2
L 132	5.7	—	4.41	5.69	—	—	5.11	—	4
D 133	2.58	2.62	2.88	3.21	2.87	—	3.03	—	6
Y 134	3.9	—	—	—	2.77	—	5.65	—	3
V 135	3.05	2.39	2.90	2.65	2.72	4.81	2.59	5.72	8
T 138	5.6	—	—	—	—	—	—	—	1
R 141	3.12	4.91	2.17	—	3.75	4.51	5.15	3.81	7
Q 185	2.98	—	—	2.99	5.89	—	2.94	2.90	5
N 186	3.45	—	—	4.64	—	—	4.368	—	3
L 188	5.8	4.03	5.12	—	—	—	—	—	3
C 199	4.63	4.05	—	—	—	—	—	—	2
D 200	4.84	2.70	4.57	3.45	—	—	—	—	4
Number of interacting residues across various inhibitors (within 6 Å)	22	9	9	9	8	3	11	7	—