Structure of PDB 8ucc Chain A Binding Site BS01

Receptor Information

>8ucc Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTT
VAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLC
LVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIH
RDIKSANILLDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEI
TPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYI
DKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA

Ligand information

Ligand ID

WFQ

InChI

InChI=1S/C23H25N7O3/c1-13(2)33-20-15(19(31)26-16-6-25-30-7-14(3)5-24-18(16)30)8-29-9-17(27-21(29)28-20)23-10-22(4,11-23)32-12-23/h5-9,13H,10-12H2,1-4H3,(H,26,31)/t22-,23-

InChIKey

DEQCXGYERMCXNL-YHBQERECSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)Oc1nc2nc(cn2cc1C(=O)Nc3cnn4cc(C)cnc34)C56COC(C)(C5)C6
OpenEye OEToolkits 2.0.7	Cc1cnc2c(cnn2c1)NC(=O)c3cn4cc(nc4nc3OC(C)C)C56CC(C5)(OC6)C
ACDLabs 12.01	Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34CC(C)(C3)OC4)c2nc1

Formula

C23 H25 N7 O3

Name

(4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

8ucc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8ucc The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	M192 V200 A211 Y262 Y264 M265 P266 G268 L318
Binding residue (residue number reindexed from 1)	M33 V41 A52 Y103 Y105 M106 P107 G109 L159
Annotation score	1

External links

PDB	RCSB:8ucc, PDBe:8ucc, PDBj:8ucc
PDBsum	8ucc
PubMed	38467640
UniProt	Q9NWZ3\|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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