Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins

Abstract

Successful sequestration of emitted carbon dioxide is a crucial ingredient in addressing rising atmospheric CO2 concentrations, but current CO2 capture technologies are often corrosive and can generate hazardous waste. Inspiration for more environmentally friendly sequestration is sought in Nature by searching for common patterns by which proteins bind CO2. Specifically, three-dimensional functional group patterns responsible for binding CO2 are extracted from the few protein−CO2 complexes that have been characterized by X-ray crystallography. These motifs are used to generate pharmacophore-type queries, which are utilized in database mining efforts to locate similar binding motifs in a test set of enzymes that do not have an experimentally determined CO2 binding site. These predicted carbon dioxide binding sites are often located within the active site cleft. Moreover, some of these identified CO2-binding functional group patterns are found across various species and enzyme classes. Potential application...