5J79

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, Compound 3 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	Receptor-interacting serine/threonine-protein kinase 2	polymer	326	37606.0	2	UniProt (O43353) Pfam (PF07714) In PDB	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	A, B	4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol	non-polymer		328.4	2	Chemie (6GE)
3	A, B	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
4		water	water		18.0	312	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	7
	Total formula weight	1137.1
All*	Total formula weight	76349.0

*Water molecules are not included.