Figure 3

Cluster analysis of hDHFR. (a) Overlay of all 61 docked poses of known active compounds in the vicinity of the target protein hDHFR (PDB code: lhfr). (b) The dendrogram and hierarchical clustering results of 61 docked poses of hDHFR. Each cluster has its interaction details in the figures above (e.g. cluster c in fig c). Docked poses in the heat map are rearranged according to the order given by hierarchical clustering marked by the black bar ‘c’ in the right side of the heat map. The amino acids identified for description are shown in the top side of the heat map. (c, d, e) Overlay of the known active compounds and their important interactions, (f, g) Docked poses overlay of the sub-cluster within hDHFR active compounds. The differences of clusters f and g are shown by blue frames in the heat map.