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Article

Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.

Angewandte Chemie (International ed. in English) - 27 Mar 2017

Fox Jerome M, Kang Kyungtae, Sastry Madhavi, Sherman Woody, Sankaran Banumathi, Zwart Peter H, Whitesides George M

Abstract excerpt

This study uses mutants of human carbonic anhydrase (HCAII) to examine how changes in the organization of water within a binding pocket can alter the thermodynamics of protein-ligand association. Results from calorimetric, crystallographic, and theoretical analyses suggest that most mutations strengthen networks of water-mediated hydrogen bonds and reduce binding affinity by increasing the enthalpic cost and, to...

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PMID: 28252841
DOI: 10.1002/anie.201609409

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

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