Predicting Protein Ligand Binding Sites by Combining Evolutionary Sequence Conservation and 3D Structure
Figure 2
Evolutionary sequence conservation mapped to the surface of three example proteins.
(A) Cellular retinoic acid-binding protein II (PDB: 3CWK). (B) Delta1-piperideine-2-carboxylate reductase (PDB: 2CWH). (C) Thiamin phosphate synthase (PDB: 1G6C). Warmer colors indicate greater evolutionary conservation; the most conserved residues are colored dark red, and the least conserved are colored dark blue. Ligands are rendered with yellow sticks, and protein backbone atoms are shown as spheres. In general, Conservation gives the highest scores to residues near ligands, but high scoring residues are found throughout each structure. The predictions of Structure and ConCavity for these proteins are given in Figure 3.