6H14

Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Acetylcholinesterase	polymer	565	63764.0	2	UniProt (P04058) Pfam (PF00135)	Tetronarce californica (Pacific electric ray)	AChE
2	C (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)
3	D, E, F, P, Q (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG)
4	G, H, K, L, R... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
5	I (A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
6	J, S (A, B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
7	M, V (A, B)	1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea	non-polymer		613.7	2	Chemie (FW8)
8	N, X (A, B)	TRIETHYLENE GLYCOL	non-polymer		150.2	2	Chemie (PGE)
9	O (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
10	W (B)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
11	Y (B)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	1	Chemie (MES)
12	AA, BA (A, B)	water	water		18.0	1082	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	127527.9
Branched	Number of molecules	1
	Total formula weight	424.4
Non-Polymers*	Number of molecules	23
	Total formula weight	3747.4
All*	Total formula weight	131699.7

*Water molecules are not included.