5NN0

Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide.

Summary for 5NN0

Entry DOI	10.2210/pdb5nn0/pdb
Descriptor	Cholinesterase, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, DI(HYDROXYETHYL)ETHER, ... (12 entities in total)
Functional Keywords	butyrylcholinesterase ad alzheimer disease inhibitor, hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	64494.69
Authors	Coquelle, N.,Brus, B.,Colletier, J.P. (deposition date: 2017-04-07, release date: 2018-03-14, Last modification date: 2020-07-29)
Primary citation	Kosak, U.,Brus, B.,Knez, D.,Zakelj, S.,Trontelj, J.,Pislar, A.,Sink, R.,Jukic, M.,Zivin, M.,Podkowa, A.,Nachon, F.,Brazzolotto, X.,Stojan, J.,Kos, J.,Coquelle, N.,Salat, K.,Colletier, J.P.,Gobec, S. The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity. J. Med. Chem., 61:119-139, 2018 Cited by PubMed: 29227101 DOI: 10.1021/acs.jmedchem.7b01086 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.1 Å)

Structure validation