4TPP

2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors

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)	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	polymer	351	40575.4	2	UniProt (Q9Y233)	Homo sapiens (Human)
2	C, D, N, O (A, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	E, F, G, H, I... (A, B)	SULFATE ION	non-polymer		96.1	11	Chemie (SO4)
4	L (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5	M, T (A, B)	1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone	non-polymer		453.5	2	Chemie (35D)
6	U, V (A, B)	water	water		18.0	102	Chemie (HOH)

Sequence modifications

A, B: 442 - 779 (UniProt: Q9Y233)

PDB	External Database	Details
Met 429	-	initiating methionine
Lys 430	-	expression tag
His 431	-	expression tag
His 432	-	expression tag
His 433	-	expression tag
His 434	-	expression tag
His 435	-	expression tag
His 436	-	expression tag
His 437	-	expression tag
Asp 438	-	expression tag
Glu 439	-	expression tag
Val 440	-	expression tag
Asp 441	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	81150.8
Non-Polymers*	Number of molecules	18
	Total formula weight	2317.5
All*	Total formula weight	83468.3

*Water molecules are not included.