5K5N

Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor

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)	Glycogen synthase kinase-3 beta	polymer	370	42127.2	2	UniProt (P49841) Pfam (PF00069)	Homo sapiens (Human)	GSK-3 beta,Serine/threonine-protein kinase GSK3B
2	C, E (A, B)	5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide	non-polymer		361.8	2	Chemie (6QH)
3	D, F (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	G, H (A, B)	water	water		18.0	149	Chemie (HOH)

Sequence modifications

A, B: 28 - 384 (UniProt: P49841)

PDB	External Database	Details
His 15	-	expression tag
His 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
His 19	-	expression tag
His 20	-	expression tag
Ser 21	-	expression tag
Ser 22	-	expression tag
Gly 23	-	expression tag
Leu 24	-	expression tag
Val 25	-	expression tag
Pro 26	-	expression tag
Arg 27	-	expression tag
Gly 28	Val 28	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	84254.4
Non-Polymers*	Number of molecules	4
	Total formula weight	915.7
All*	Total formula weight	85170.0

*Water molecules are not included.