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Figure 4
A map of correlation between three-dimensional X-ray crystallographic structure of enzyme–inhibitor complexes and binding thermodynamics. The three rows represent three compounds (VD11-4-2, VD10-35 and VD12-05) while the five columns represent CA isozymes (CA I, CA II, CA IX, CA XII and CA XIII). The three numbers on the upper-left corner of each crystal structure list the intrinsic standard Gibbs energy, enthalpy and negative entropy (multiplied by the absolute temperature) change upon binding to the CA isozyme (at 37°C). The PDB ID is listed at the bottom of each structure (except for two unavailable structures that are docked models). Chemical structure diagrams below each structure show interactions in the crystal structures. Arrows connect neighboring structures, and the numbers next to each arrow show the energy difference between binding processes when comparing different isozymes (horizontal arrows) or compounds (vertical arrows). The map shows binding energies and suggests structural reasons behind the energy changes.

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