Brand  (β version)

PDB ID: 5NN0

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Ligands
Code Name Style Show Link
1PG 2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol PoSSuM
92H ~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide PoSSuM
CL Chloride ion PoSSuM
GOL Glycerol PoSSuM
MES 2-(N-morpholino)-ethanesulfonic acid PoSSuM
PEG Di(hydroxyethyl)ether PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
FUC Alpha-L-fucopyranose
NAG 2-acetamido-2-deoxy-beta-D-glucopyranose
Modification
Code Name Show

Structure summary

Code : 5NN0   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide.
Release Data : 2018-03-14
Compound :
mol_id molecule chains synonym
1 Cholinesterase A Acylcholine acylhydrolase,Butyrylcholine esterase,Choline esterase II,Pseudocholinesterase
ec: 3.1.1.8
mutation: N17Q, N455Q, N481Q
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Cricetulus griseus  (taxid:10029)
gene: BCHE, CHE1
expression_system_common: Chinese hamster
Authors : Coquelle, N., Brus, B., Colletier, J.P.
Keywords : butyrylcholinesterase AD alzheimer disease inhibitor, hydrolase
Exp. method : X-RAY DIFFRACTION ( 2.100 Å )
Citation :

The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity.

Kosak, U.,Brus, B.,Knez, D.  et al.
(2018)  J. Med. Chem.  61 : 119 - 139

PubMed: 29227101
DOI: 10.1021/acs.jmedchem.7b01086

Reaction

Chain : A
UniProt : P06276 (CHLE_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
an acylcholine + H2O = a carboxylate + choline + H(+) 3.1.1.8 PubMed:19368529, PubMed:19452557
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