6O94

Structure of the IRAK4 kinase domain with compound 17

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)	Interleukin-1 receptor-associated kinase 4	polymer	320	36170.5	4	UniProt (Q9NWZ3) Pfam (PF07714)	Homo sapiens (Human)	IRAK-4,Renal carcinoma antigen NY-REN-64
2	E, G (A, B)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
3	F, H, I, J (A, B, C, D)	N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide	non-polymer		490.6	4	Chemie (LRS)
4	K, L, M, N (A, B, C, D)	water	water		18.0	609	Chemie (HOH)

Sequence modifications

A, B, C, D: 160 - 460 (UniProt: Q9NWZ3)

PDB	External Database	Details
Met 144	-	initiating methionine
His 145	-	expression tag
His 146	-	expression tag
His 147	-	expression tag
His 148	-	expression tag
His 149	-	expression tag
His 150	-	expression tag
Gly 151	-	expression tag
Glu 152	-	expression tag
Asn 153	-	expression tag
Leu 154	-	expression tag
Tyr 155	-	expression tag
Phe 156	-	expression tag
Gln 157	-	expression tag
Gly 158	-	expression tag
Ser 159	-	expression tag
Gly 461	-	expression tag
Asn 462	-	expression tag
Ser 463	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	144682.1
Non-Polymers*	Number of molecules	6
	Total formula weight	2042.4
All*	Total formula weight	146724.5

*Water molecules are not included.