6XTA

Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide

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	59713.5	1	UniProt (P06276) Pfam (PF00135) In PDB	Homo sapiens (Human)	Acylcholine acylhydrolase,Butyrylcholine esterase,Choline esterase II,Pseudocholinesterase
2	B, D	alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		367.3	2	In PDB GlyTouCan (G86851RC)
3	C	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
4	E	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[1-deoxy-alpha-D-tagatopyranose-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose	branched		570.5	1	In PDB GlyTouCan (G49757HQ)
5	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
6	A	(2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide	non-polymer		474.7	1	Chemie (O0Z)
7	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
8	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
9		water	water		18.0	56	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
Gln 486	Asn 514	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	59713.5
Branched	Number of molecules	4
	Total formula weight	1729.6
Non-Polymers*	Number of molecules	6
	Total formula weight	1144.7
All*	Total formula weight	62587.8

*Water molecules are not included.