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8AM1

Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium

Summary for 8AM1
Entry DOI10.2210/pdb8am1/pdb
DescriptorCholinesterase, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... (10 entities in total)
Functional Keywordsinhibitor, complex, zinc, butyrylcholinesterase, hydrolase
Biological sourceHomo sapiens (human)
Total number of polymer chains1
Total formula weight63139.51
Authors
Nachon, F.,Brazzolotto, X.,Dias, J. (deposition date: 2022-08-02, release date: 2023-06-14, Last modification date: 2024-02-07)
Primary citationNachon, F.,Brazzolotto, X.,Dias, J.,Courageux, C.,Drozdz, W.,Cao, X.Y.,Stefankiewicz, A.R.,Lehn, J.M.
Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.
Chembiochem, 23:e202200456-e202200456, 2022
Cited by
PubMed Abstract: We report the implementation of coordination complexes containing two types of cationic moieties, i. e. pyridinium and ammonium quaternary salt, as potential inhibitors of human cholinesterase enzymes. Utilization of ligands containing NNO-coordination site and binding zinc metal ion allowed mono- and tetra-nuclear complexes to be obtained with corner and grid structural type, respectively, thus affecting the overall charge of the compounds (from +1 to +8). We were able to examine for the first time the multivalency effect of metallosupramolecular species on their inhibitory abilities towards acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Importantly, resolution of the crystal structures of the obtained enzyme-substrate complexes provided a better understanding of the inhibition process at the molecular level.
PubMed: 36193860
DOI: 10.1002/cbic.202200456
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.53 Å)
Structure validation

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