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Figure 5 | BMC Structural Biology

Figure 5

From: Assessing the structural conservation of protein pockets to study functional and allosteric sites: implications for drug discovery

Figure 5

LDH pocket clusters. A) LDH structure ([PDB:1LTH], chain R, residues 150-317 which correspond to Pfam Ldh_1_C domain). Pocket clusters are displayed as the centers of mass of member pockets in 'spheres' representation (cluster 1: red, 2: green, 4: blue). The allosteric effector fructose 1,6-bisphosphate is displayed in 'sticks' representation next to cluster 1. Clusters 2 and 4 match the active site of LDH, while cluster 1 matches the allosteric site. B) Member pocket of cluster 1, found in structure [PDB:1SOV]. The center of mass of the pocket is displayed in 'spheres' representation while the volume of the actual cavity is shown in 'mesh' representation, both in orange color. C) The member pocket displayed in 'B' is shown in its relative position to the allosteric site cluster 1. Cluster 1 is shown in semi-transparent red 'surface' representation, similar as in A). D) The cluster 1 member pocket of [PDB:1SOV] displayed in orange in its relative position to other member pockets of the same cluster 1. The member pocket in purple was predicted on structure [PDB:1MLD], while the blue 'sphere' represents the center of mass of the member pocket found in yet another structure ([PDB:2A92]). F) Detail on the shape of the member pocket found in structure [PDB:2A92]. Structural orientations were kept constant (after protein backbone superimposition) to illustrate the varied shapes and volumes that member pockets of a single pocket cluster may display.

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