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Figure 5
(a) A map of correlation between the chemical structures of compounds and their intrinsic affinities (changes in standard Gibbs energies upon binding at 37°C). The 12 numbers next to each compound structure show the intrinsic standard Gibbs energies of binding to each catalytically active CA isozyme. The 12 numbers next to each arrow connecting structurally related compounds show differences in the intrinsic standard Gibbs energy between the compounds. The most significant gains (negative numbers) or losses (positive numbers) in affinity are listed in larger font. Panels (b) and (c) show available X-ray crystallographic structures for several compounds binding to several CA isozymes. The map shows the path toward the most potent binder of CA IX, compound EA2-3.

IUCrJ
Volume 11| Part 4| July 2024| Pages 556-569
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524004627