5UIT: IRAK4

Crystal structure of IRAK4 in complex with compound 14. Determined by X-ray diffraction at 1.84 Å resolution. Released 24 May 2017.

Method: X-ray diffraction
Resolution: 1.84 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,006
Mol. weight: 73.69 kDa
Ligands: 8CD
Released: 24 May 2017

Explore 5UIT in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5UIT contains 36 α-helices and 34 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 18 helices, 17 β-strands

Element	Residues	Length	Sheet
β-strand	166-167	2	1
α-helix	170-176	7
β-strand	184	1	1
α-helix	185-187	3
β-strand	191-194	4	1
β-strand	199-205	7	1
β-strand	208-214	7	1
α-helix	224-239	16
β-strand	245	1	2
α-helix	246-247	2
β-strand	248-252	5	1
β-strand	259-263	5	1
β-strand	269	1	2
α-helix	270-275	6
α-helix	277-279	3
α-helix	280-284	5
α-helix	285-304	20
β-strand	307-308	2	3
α-helix	314-316	3
β-strand	317-319	3	2
β-strand	325-327	3	2
β-strand	334-335	2	3
β-strand	343-344	2	4
α-helix	352-354	3
α-helix	357-360	4
β-strand	363-364	2	4
α-helix	367-382	16
β-strand	387	1	5
β-strand	395	1	5
α-helix	396-398	3
α-helix	399-404	6
α-helix	410-413	4
α-helix	423-436	14
α-helix	441-443	3
α-helix	447-457	11

Chain B: 18 helices, 17 β-strands

Element	Residues	Length	Sheet
β-strand	166-167	2	6
α-helix	170-176	7
β-strand	184	1	6
α-helix	185-187	3
β-strand	191-194	4	6
β-strand	198-205	8	6
β-strand	208-215	8	6
α-helix	224-239	16
β-strand	245	1	7
α-helix	246-247	2
β-strand	248-253	6	6
β-strand	258-263	6	6
β-strand	269	1	7
α-helix	270-275	6
α-helix	277-279	3
α-helix	280-284	5
α-helix	285-304	20
β-strand	307-308	2	8
α-helix	314-316	3
β-strand	317-319	3	7
β-strand	325-327	3	7
β-strand	334-335	2	8
β-strand	343-344	2	9
α-helix	352-354	3
α-helix	357-360	4
β-strand	363-364	2	9
α-helix	366-382	17
β-strand	387	1	10
β-strand	395	1	10
α-helix	396-398	3
α-helix	399-404	6
α-helix	410-413	4
α-helix	423-436	14
α-helix	441-443	3
α-helix	447-457	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Interleukin-1 receptor-associated kinase 4	A, B	protein	323	Homo sapiens	Q9NWZ3 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>5UIT_1 Interleukin-1 receptor-associated kinase 4 (chains A, B)
MHHHHHHGGENLYFQGENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGF
GVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDD
LCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANI
LLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVL
LEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCL
HEKKNKRPDIKKVQQLLQEMTAS

Ligands and cofactors

ID	Name	Formula	Copies
8CD	1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carbo…	C18 H21 N3 O4	2

Primary citation

Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. Lee, K.L., Ambler, C.M., Anderson, D.R. et al. J Med Chem (2017) 60:5521-5542. DOI 10.1021/acs.jmedchem.7b00231 · PubMed

Other PDB entries of the same protein (UniProt Q9NWZ3 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6EGE 1.4 Å, Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor
9NA5 1.73 Å, IRAK4 in Complex with Compound 24
6UYA 1.74 Å, Crystal structure of Compound 19 bound to IRAK4
8W3X 1.76 Å, Crystal structure of IRAK4 in complex with compound 6
6O95 1.77 Å, Structure of the IRAK4 kinase domain with compound 41
6O8U 1.8 Å, Crystal structure of IRAK4 in complex with compound 23
8UCC 1.8 Å, IRAK4 in complex with compound 20
8UCB 1.85 Å, IRAK4 in complex with compound 8
9R9K 1.87 Å, IRAK4 in complex with inhibitor
9R9G 1.88 Å, IRAK4 in complex with inhibitor
8SCE 1.89 Å, Crystal structure of IRAK4-HSA complexed with N-[(2R)-2-FLUORO-3-HYDROXY-3-METHYLBUTYL]-6…
9PSS 1.93 Å, IRAK4 in Complex with Compound 3

Browse structure collections

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