Table 3.
Binding Free Energy for the six identified compounds and the control compounds
Comp no. | Compound name | Binding Free energy (kcal/mol) | Number in clusters | Residues in the binding pockets |
---|---|---|---|---|
1 | Dipotassium 9-oxo-9H-fluorene-2,7-disulfonate | -8.56 (Mode I) |
54 | F193, R196, G197, R311, G353, V356, G384, Y181, T3911, R3921, D3931 |
-7.98 (Mode II) |
32 | Y188, H191, F193, D219, V242, A244, A245, S275, I309, R311, I351, Y181 | ||
2 | Ethyl-5-amino-6-cyano-7-(2-furyl)-4-oxo-3-phenyl-3,4-dihydro-1-phthalazinecarboxylate | -9.45 (Mode I) |
44 | F193, R196, D219, E246, H247, R311, D313, G353, D354, G355, V356, G381, S382, G383, G384, G385, D161, Y181, E1491, K4151, K4231 |
-8.12 (Mode II) |
14 | Y188, H191, G217, Y240, S241, V242, P273, P307, I309, R349, V350, I351, I378, A379, Q921 | ||
3 | 1,[3,5-Di(2H-1,2,3-benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethan-1-one | -9.55 (Mode I) |
18 | F193, R196, R311, G353, D354, G355, V356, G381, S382, G383, G385, D161, Y181, R401, R3921, D3931, N3961 |
-8.69 (Mode II) |
15 | Y188, K189, H191, F193, G217, D219, Y240, S241, V242, A244, S275, I309, R311, R349, V350, I351, E376, N377, I378, A379, Y181 | ||
4 | 7a-methyl-2,4,5-triphenyl-7,7a-dihydrocyclopenta[b]pyran-7-one | -8.56 (Mode I) |
40 | F193, R196, H247, G353, D354, G355, V356, G381, S382, G383, G384, G385, Y181, R401, R3921, S3981, K4151, K4231 |
-8.23 (Mode II) |
27 | Y188, K189, H191, Y240, S241, V242, P307, I309, R349, V350, E376, I378, A379 | ||
5 | 3-amino-2-benzyl-7-nitro-4-(2-quinolyl)-1,2-dihydroisoquinolin-1-one | -10.54 (Mode I) |
38 | F193, R196, D219, A244, H247, R311, D313, G353, D354, G355, V356, Y181, E1491, R3921, S3981, F3991, K4151, K4231 |
-9.84 (Mode II) |
16 | G185, Y188, K189, H191, Y240, S241, V242, S275, I309, R349, I351, E376, A379 | ||
6 | N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-2H-chromene-3-carboxamide | -9.86 (Mode I) |
16 | F193, R196, D219, V242, A244, S275, G353, D354, G355, V356, G381, S382, G383, G384, G385, D161, Y181 |
-9.64 (Mode II) |
10 | Y188, H191, F193, D219, Y240, S241, V242, A244, S275, I309, I351, Y181, H901, Q921 | ||
7 | CONTROL | -8.63 | 16 | F193, G194, Y195, R196, G197, D219, R311, D313, G353, V356, G384, G385 |
n-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylpropanamide (FK866) | D161, Y181, R3921, D3931 | |||
8 | CONTROL | -8.02 | 27 | F193, R196, G353, D354, G355, V356, D357, G381, S382, G383, G384, G385, K389, R3921, D3931 |
Nicotinamide ribose monophosphate (NMN) |
Binding energy for six compounds and control compounds NMN, and FK866 along with residues in each site. The subscript refers to the residue number. Residues involved in hydrogen bond interactions are shown in boldface.