8V1O

Crystal structure of IRAK4 kinase domain with compound 4

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	327	37201.7	4	UniProt (Q9NWZ3) Pfam (PF07714)	Homo sapiens (human)	IRAK-4,Renal carcinoma antigen NY-REN-64
2	E, I, J, K (A, B, C, D)	N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide	non-polymer		450.5	4	Chemie (Y9T)
3	F, G (A)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
4	H (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	L (D)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	M, N, O, P (A, B, C, D)	water	water		18.0	118	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 134	-	initiating methionine
Ser 135	-	expression tag
Tyr 136	-	expression tag
Tyr 137	-	expression tag
His 138	-	expression tag
His 139	-	expression tag
His 140	-	expression tag
His 141	-	expression tag
His 142	-	expression tag
His 143	-	expression tag
Asp 144	-	expression tag
Tyr 145	-	expression tag
Asp 146	-	expression tag
Ile 147	-	expression tag
Pro 148	-	expression tag
Thr 149	-	expression tag
Thr 150	-	expression tag
Glu 151	-	expression tag
Asn 152	-	expression tag
Leu 153	-	expression tag
Tyr 154	-	expression tag
Phe 155	-	expression tag
Gln 156	-	expression tag
Ser 157	-	expression tag
Ile 158	-	expression tag
Ala 159	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	148806.7
Non-Polymers*	Number of molecules	8
	Total formula weight	2117.5
All*	Total formula weight	150924.2

*Water molecules are not included.