8GMC

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine

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)	AP2-associated protein kinase 1	polymer	318	36095.4	2	UniProt (Q2M2I8) Pfam (PF00069)	Homo sapiens (human)	Adaptor-associated kinase 1
2	C, G (A, B)	5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine	non-polymer		448.6	2	Chemie (YFV)
3	D, E, F, H (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	I, J (A, B)	water	water		18.0	74	Chemie (HOH)

Sequence modifications

A, B: 26 - 330 (UniProt: Q2M2I8)

PDB	External Database	Details
Met 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
His 19	-	expression tag
Leu 20	-	expression tag
Val 21	-	expression tag
Pro 22	-	expression tag
Arg 23	-	expression tag
Gly 24	-	expression tag
Ser 25	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	72190.8
Non-Polymers*	Number of molecules	6
	Total formula weight	1281.4
All*	Total formula weight	73472.2

*Water molecules are not included.