6QAC

Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide

Summary for 6QAC

• Entry DOI: 10.2210/pdb6qac/pdb
• Descriptor: Cholinesterase, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... (9 entities in total)
• Functional Keywords: butyrylcholinesterase, inhibitor, complex, hydrolase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 65915.57

Authors

Brazzolotto, X.,Nachon, F.,Harst, M.,Knez, D.,Gobec, S. (deposition date: 2018-12-19, release date: 2019-03-27, Last modification date: 2024-10-23)

Primary citation

Meden, A.,Knez, D.,Jukic, M.,Brazzolotto, X.,Grsic, M.,Pislar, A.,Zahirovic, A.,Kos, J.,Nachon, F.,Svete, J.,Gobec, S.,Groselj, U.
Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55:3765-3768, 2019

PubMed Abstract: We have identified tryptophan-based selective nanomolar butyrylcholinesterase (BChE) inhibitors. They are defined according to their chemical modularity, novel binding mode revealed by five solved crystal structures with human BChE, low cytotoxicity, and predicted permeability of the blood-brain barrier. Altogether, these factors indicate their potential as unique lead compounds for symptomatic therapy against Alzheimer's disease.

PubMed: 30864579
DOI: 10.1039/c9cc01330j

Experimental method

X-RAY DIFFRACTION (2.771 Å)