Table 5.

Binding energy values for each conformation generated by the blind molecular docking for the A740003 (known antagonist). In addition, a reference in this work, the A740003 allosteric site is named site 1, and the ATP binding site is named site 2. A few confirmations were docked in random non-pocket positions in the P2X7R, which were not considered a potential binding site.

Conformation	Energy kcal/mol	Binding Site
1	−10.4	1
2	−9.8	1
3	−9.5	1
4	−9.5	1
5	−8.7	1
6	−8.4	1
7	−8.3	1
8	−8.2	1
9	−8.1	-
10	−8.1	1
11	−8	1
12	−8	-
13	−8	1
14	−8	1
15	−8	1
16	−7.9	1
17	−7.9	1
18	−7.8	2
19	−7.8	1
20	−7.7	1