5W4W

Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) 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, C, D (A, B, C, D)	Casein kinase I isoform delta	polymer	331	38537.2	4	UniProt (P48730) Pfam (PF00069)	Homo sapiens (Human)	CKId,Tau-protein kinase CSNK1D
2	E, I, P, U (A, B, C, D)	4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one	non-polymer		322.3	4	Chemie (9WG)
3	F, G, H, J, K... (A, B, C, D)	SULFATE ION	non-polymer		96.1	15	Chemie (SO4)
4	AA, X, Y, Z (D, A, B, C)	water	water		18.0	519	Chemie (HOH)

Sequence modifications

A, B, C, D: 3 - 317 (UniProt: P48730)

PDB	External Database	Details
Met -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
Ser -6	-	expression tag
Ser -5	-	expression tag
Gly -4	-	expression tag
Leu -3	-	expression tag
Val -2	-	expression tag
Pro -1	-	expression tag
Arg 0	-	expression tag
Gly 1	-	expression tag
Ser 2	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	154148.9
Non-Polymers*	Number of molecules	19
	Total formula weight	2730.3
All*	Total formula weight	156879.2

*Water molecules are not included.