Table 2.
Table showing conserved interaction of ligands with active site residues of TR within clusters.
| S. no. | Cluster | Compounds present in the cluster* | Conserved interaction within the cluster (bonding and nonbonding interactions) |
|---|---|---|---|
| 1 | Cluster 1 | SC-1 [Cpd3, Cpd8, Cpd9, Cpd16, Cpd38, Cpd43] | Leu399, Ser14, Glu18, Trp21, Tyr110, Met113, Cys52 |
| SC-2 [Cpd5, Cpd21, Cpd25] | |||
| 2 | Cluster 2 | SC-3[Cpd7, Cpd17, Cpd20, Cpd26, Cpd40, Cpd42] | His461, Leu399, Thr65, Glu466, Pro398, Thr396, Phe396, Pro398 |
| SC-4[Cpd2, Cpd15] | |||
| SC-5[Cpd24, Cpd37, Cpd48] | |||
| SC-6[Cpd6,Cpd23] | |||
| 3 | Cluster 3 | SC-7[Cpd14, Cpd29, Cpd30, Cpd31, Cpd49, Cpd32] | Glu466, Glu467, Thr463, Ser394 |
| 4 | Cluster 4 | SC-8[Cpd10, Cpd44, Cpd50] | Leu399, Pro398, Phe396, |
| SC-9[Cpd12, Cpd19, Cpd27, Cpd28, Cpd33, Cpd34, Cpd36, Cpd46, Cpd47] | Met400, Lys61 | ||
| SC-10[Cpd22, Cpd45] | |||
| SC-11[Cpd1, Cpd4, Cpd11, Cpd13, Cpd18, Cpd39, Cpd41] | |||
| SC-12[Cpd35] |
*[ ] subclusters (SC) within major clusters are separated using [ ].