Structure of PDB 7c2w Chain B Binding Site BS01

Receptor Information
>7c2w Chain B (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVY
VYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDI
KSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRG
EITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIED
YIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDFJ9
InChIInChI=1S/C22H19N5O3/c28-21(19-3-1-2-17(25-19)15-6-8-23-9-7-15)24-16-4-5-18-20(14-16)30-22(26-18)27-10-12-29-13-11-27/h1-9,14H,10-13H2,(H,24,28)
InChIKeyPAUKYBZPOFBYCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(nc(c1)C(=O)Nc2ccc3c(c2)oc(n3)N4CCOCC4)c5ccncc5
CACTVS 3.385O=C(Nc1ccc2nc(oc2c1)N3CCOCC3)c4cccc(n4)c5ccncc5
FormulaC22 H19 N5 O3
NameN-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
ChEMBLCHEMBL4789126
DrugBank
ZINC
PDB chain7c2w Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7c2w Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		V200 A211 K213 Y262 V263 M265 P266 G268 L318 D329
Binding residue
(residue number reindexed from 1)		V38 A49 K51 Y100 V101 M103 P104 G106 L156 D167
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 F339 T351
Catalytic site (residue number reindexed from 1) D149 K151 A153 N154 D167 F177 T189
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7c2w, PDBe:7c2w, PDBj:7c2w
PDBsum7c2w
PubMed33335659
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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