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.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Cholinesterase	polymer	529	59699.5	1	UniProt (P06276) Pfam (PF00135) In PDB	Homo sapiens (Human)	Acylcholine acylhydrolase,Butyrylcholine esterase,Choline esterase II,Pseudocholinesterase
2	B, D	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose	branched		570.5	2	In PDB GlyTouCan (G21290RB)
3	C	alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		367.3	1	In PDB GlyTouCan (G86851RC)
4	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)
5	A	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
6	A	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
7	A	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
8	A	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	2	Chemie (MES)
9	A	~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide	non-polymer		455.6	2	Chemie (92H)
10	A	2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL	non-polymer		252.3	1	Chemie (1PG)
11	A	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
12		water	water		18.0	314	Chemie (HOH)

Sequence modifications

A: 1 - 529 (UniProt: P06276)

PDB	External Database	Details
Gln 17	Asn 45	engineered mutation
Gln 455	Asn 483	engineered mutation
Gln 481	Asn 509	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	59699.5
Branched	Number of molecules	3
	Total formula weight	1508.4
Non-Polymers*	Number of molecules	21
	Total formula weight	3286.8
All*	Total formula weight	64494.7

*Water molecules are not included.