Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations
Figure 1
(a) Structural formula of 1 with atom numbers used in the crystal structure coordinate file. The vertices in carborane cluster represent BH groups. (b) Crystal structure of CAII in complex with 1. The CAII active site is shown in cartoon representation; residues involved in interactions with the Zn2+ ion (purple sphere) and 1 are shown in stick representation with carbon atoms colored green. Boron atoms are colored pink, and other heteroatoms are colored according to standard color coding: oxygen, red; nitrogen, blue; sulfur, yellow. The 2Fo-Fc electron density map for 1 is contoured at 1 σ.
