Structure of PDB 7c2v Chain D Binding Site BS01

Receptor Information
>7c2v Chain D (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLTTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGS
LLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILL
DEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDIYSF
GVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADS
TSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDFJ0
InChIInChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m1/s1
InChIKeySJHNWSAWWOAWJH-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cc4oc(nc4nc3N5CC[CH](O)C5)N6CCOCC6
OpenEye OEToolkits 2.0.7Cc1cc(ccn1)c2nc(co2)C(=O)Nc3cc4c(nc3N5CCC(C5)O)nc(o4)N6CCOCC6
CACTVS 3.385Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cc4oc(nc4nc3N5CC[C@@H](O)C5)N6CCOCC6
OpenEye OEToolkits 2.0.7Cc1cc(ccn1)c2nc(co2)C(=O)Nc3cc4c(nc3N5CC[C@H](C5)O)nc(o4)N6CCOCC6
FormulaC24 H25 N7 O5
Name2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide
ChEMBLCHEMBL4783351
DrugBankDB18060
ZINC
PDB chain7c2v Chain D Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7c2v Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 Y264 M265 P266 G268 R273 L318 D329
Binding residue
(residue number reindexed from 1)		M29 V37 A48 Y93 Y95 M96 P97 G99 R104 L149 D160
Annotation score1
Binding affinityMOAD: ic50=31.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D142 K144 A146 N147 D160 T178
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
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Biological Process
External links
PDB RCSB:7c2v, PDBe:7c2v, PDBj:7c2v
PDBsum7c2v
PubMed33335659
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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