5J7B

The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex

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)	Receptor-interacting serine/threonine-protein kinase 2	polymer	326	37606.0	2	UniProt (O43353) Pfam (PF07714)	Homo sapiens (Human)	CARD-containing interleukin-1 beta-converting enzyme-associated kinase,CARD-containing IL-1 beta ICE-kinase,RIP-like-interacting CLARP kinase,Receptor-interacting protein 2,RIP-2,Tyrosine-protein kinase RIPK2
2	C, D (A, B)	6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine	non-polymer		398.5	2	Chemie (6GD)
3	E, F (A, B)	water	water		18.0	257	Chemie (HOH)

Sequence modifications

A, B: 1 - 310 (UniProt: O43353)

PDB	External Database	Details
Met -15	-	initiating methionine
Asp -14	-	expression tag
Tyr -13	-	expression tag
Lys -12	-	expression tag
Asp -11	-	expression tag
Asp -10	-	expression tag
Asp -9	-	expression tag
Asp -8	-	expression tag
Lys -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75212.0
Non-Polymers*	Number of molecules	2
	Total formula weight	796.9
All*	Total formula weight	76008.9

*Water molecules are not included.