6QAB

Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium

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	557	63029.7	1	UniProt (P06276) Pfam (PF00135) In PDB	Homo sapiens (Human)	Acylcholine acylhydrolase,Butyrylcholine esterase,Choline esterase II,Pseudocholinesterase
2	B	alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		367.3	1	In PDB GlyTouCan (G86851RC)
3	C, 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)
4	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)
5	A	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
6	A	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
7	A	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	1	Chemie (MES)
8	A	butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium	non-polymer		412.6	1	Chemie (HUQ)
9	A	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
10		water	water		18.0	68	Chemie (HOH)

Sequence modifications

A: -27 - 529 (UniProt: P06276)

PDB	External Database	Details
Asp -26	His 2	conflict
Gln 17	Asn 45	engineered mutation
Gln 455	Asn 483	engineered mutation
Gln 481	Asn 509	engineered mutation
Gln 486	Asn 514	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	63029.7
Branched	Number of molecules	3
	Total formula weight	1508.4
Non-Polymers*	Number of molecules	14
	Total formula weight	2102.3
All*	Total formula weight	66640.4

*Water molecules are not included.