Fig. 1. Protein field points and ligand RDkit fingerprints relevant for the interactions of ZK-807834/CHEMBL73193 (green) and FXa (grey). Dotted circles mark ligand features related to affinity and selectivity. (a) Features relevant for affinity: cyan and orange coloured spheres correspond to the polar and lipophilic field points that influence affinity. (b) Features relevant for selectivity: dark blue, yellow and red coloured spheres correspond to the polar, lipophilic and unstable water field points that might contribute to the selective binding of ZK-807834 to FXa.
