Table 2.
Interactions between oleacein and the LSD1-CoREST-histone H3 complex (PDB: 2X0L).
| Cluster Number | ∆G, (kcal/mol) | Dissoc. Constant, (µM) | Members | MM/PBSA, Solvation Binding Energy, (kcal/mol) | Residues of the Receptor That Contact Oleacein |
|---|---|---|---|---|---|
| 1 | −9.63 | 0.08779 | 13% | −66.844 | Leu-625, Val-629, Leu-630, Lys-631, Gln-632, Gln-633, Pro-635, Ala-636, Val-637, Gln-638, Phe-639, Pro-642, Leu-643, Thr-648, Val-651 (chain A) |
| 2 | −9.58 | 0.09509 | 14% | −155.861 | Gly-287, Val-288, Gly-314, Gly-315, Arg-316, Val-317, Leu-329, Gly-330, Ala-331, Phe-538, Leu-659, Asn-660, Lys-661, Trp-751, Ser-760, Tyr-761, Glu-801, Ala-809, Thr-810, Val-811, Ala-814 (chain A) |
| 3 | −9.33 | 0.14574 | 5% | −41.285 | Thr-335, Ala-539, Asn-540, Leu-547, Trp-552, Asp-553, Asp-555, Asp-556, Phe-558, Glu-559, Phe-560, His-564, Ser-762, Tyr-763, Val-764, Tyr-773, Asn-806, Tyr-807, Pro-808, Ala-809, Thr-810, His-812 (chain A) |
| 4 | −8.30 | 0.82642 | 17% | −10.762 | Pro-171, Glu-175, Ala-178, Phe-179, Arg-182, Leu-183, Pro-184, His-185, Asp-186, Arg-187, Gly-338, Gly-339, Asp-557, Phe-558, Glu-559, Phe-560, Thr-561, Tyr-807 (chain A) |
| 5 | −7.85 | 1.75000 | 6% | −6.730 | Ala-541, Thr-542, Pro-543, Thr-546, Leu-627, Gly-628, Lys-631, Gly-655, Phe-656, Gly-657, Asn-658, Gly-709, Ala-712, Gly-713, Arg-752, Arg-758, Gly-759, Tyr-763 (chain A) |
| 6 | −7.62 | 2.61000 | 5% | −49.536 | Arg-182, Gln-191, His-259, Leu-261, Tyr-773, Asp-774, Ala-777, Thr-803, Ile-804, Arg-805, Asn-806, Leu-816, Ser-817, Leu-819, Arg-820, Arg-824 (chain A) |
| 7 | −7.28 | 7.18000 | 25% | −40.682 | Lys-481, His-484, Arg-485, Thr-488 (chain A) and Leu-372, Pro-373, Glu-374, Val-375, Ile- 376, Gln-377, Asp-407, Val-408, Gly-410 (chain B) |
| 8 | −6.65 | 13.32000 | 10% | −30.051 | Lys-374, Met-377, Val-378, Glu-381, Arg-384, Gln-419, His-422, Val-423, Ser-517, Val-519, Tyr-520, Leu-521, Ser-522, Asp-525 (chain A) and Gly-313, Met-314, Phe-315 (chain B) |
For the best-docked oleacein molecule of each cluster, the Gibbs free energy, dissociation constant, solvation binding energy (MM/PBSA calculated from 10 ns of molecular dynamics), and the number of molecules members (as %) of each cluster are shown.