4C8B

Structure of the kinase domain of human RIPK2 in complex with ponatinib

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	334	38387.0	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, RIPK2
2	C, E (A, B)	3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide	non-polymer		532.6	2	Chemie (0LI)
3	D (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
4	F, G (A, B)	water	water		18.0	45	Chemie (HOH)

Sequence modifications

A, B: 8 - 317 (UniProt: O43353)

PDB	External Database	Details
Met -16	-	expression tag
Gly -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
Ser -8	-	expression tag
Ser -7	-	expression tag
Gly -6	-	expression tag
Val -5	-	expression tag
Asp -4	-	expression tag
Leu -3	-	expression tag
Gly -2	-	expression tag
Thr -1	-	expression tag
Glu 0	-	expression tag
Asn 1	-	expression tag
Leu 2	-	expression tag
Tyr 3	-	expression tag
Phe 4	-	expression tag
Gln 5	-	expression tag
Ser 6	-	expression tag
Met 7	-	expression tag
Cys 171	Arg 171	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	76773.9
Non-Polymers*	Number of molecules	3
	Total formula weight	1127.2
All*	Total formula weight	77901.1

*Water molecules are not included.