Title : "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.

Pub. Date : 2018 Mar 6

PMID : 29429876






1 Functional Relationships(s)
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1 We present room temperature neutron structures of hCA II in complex with three clinical drugs that provide in-depth analysis of drug binding, including protonation states of the inhibitors, hydration water structure, and direct visualization of hydrogen-bonding networks in the enzyme"s active site. Water carbonic anhydrase 2 Homo sapiens