Figure 1.

Automated identification of protein binding surfaces and construction of SurfaceShapeSignatures (SSS). The nicotinamide-adenine-dinucleotide phosphate (NADP) binding surface from human pathogen S. pyogenes (PDB:2ahr, a) is defined by measuring the change in solvent accessibility between the bound and apo structure (b, pink). The SSS of a binding surface is constructed by measuring the inter-atomic Euclidean distances between all unique surface atom pairs (c). The signatures of select DNA, ligand and metal binding surfaces for proteins in the PDB.