6H12

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)methoxy)methyl)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)	Tetronarce californica (Pacific electric ray)	AChE
2	C, M, N, P (A)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	4	Chemie (MES)
3	D, GA, K (A, B)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
4	E, HA (A, B)	TRIETHYLENE GLYCOL	non-polymer		150.2	2	Chemie (PGE)
5	DA, EA, F, FA, G... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	13	Chemie (EDO)
6	CA, KA, O (A, B)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
7	NA, OA, PA, Q, QA... (B, A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	8	Chemie (PEG)
8	RA, SA, TA, U, V (B, A)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG)
9	AA, UA, W, X, Y... (A, B)	CHLORIDE ION	non-polymer		35.5	6	Chemie (CL)
10	BA, VA (A, B)	1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea	non-polymer		659.8	2	Chemie (FJK)
11	WA, XA (A, B)	water	water		18.0	746	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	127527.9
Non-Polymers*	Number of molecules	46
	Total formula weight	5939.9
All*	Total formula weight	133467.9

*Water molecules are not included.