Structure of PDB 7c2w Chain C Binding Site BS01

Receptor Information
>7c2w Chain C (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYV
YMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIK
SANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGE
ITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDY
IDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
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 C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		I185 M192 F197 A211 K213 Y262 V263 M265 P266 G268 R273 L318 D329
Binding residue
(residue number reindexed from 1)		I22 M29 F34 A48 K50 Y99 V100 M102 P103 G105 R110 L155 D166
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) D148 K150 A152 N153 D166 F176 T188
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)

[Back to BioLiP]