Research Article

Footprinting of Inhibitor Interactions of In Silico Identified Inhibitors of Trypanothione Reductase of Leishmania Parasite

Table 2

Table showing conserved interaction of ligands with active site residues of TR within clusters.

S. no.ClusterCompounds present in the cluster*Conserved interaction within the cluster (bonding and nonbonding interactions)

1Cluster 1SC-1 [Cpd3, Cpd8, Cpd9, Cpd16, Cpd38, Cpd43]Leu399, Ser14, Glu18, Trp21, Tyr110, Met113, Cys52
SC-2 [Cpd5, Cpd21, Cpd25]
2Cluster 2SC-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]
3Cluster 3SC-7[Cpd14, Cpd29, Cpd30, Cpd31, Cpd49, Cpd32]Glu466, Glu467, Thr463, Ser394
4Cluster 4SC-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 [ ].