Structure of PDB 2nru Chain D Binding Site BS01

Receptor Information
>2nru Chain D (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 IDT12
InChIInChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
InChIKeyCEAYRKIZESVQSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
ACDLabs 10.04[O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]
FormulaC22 H24 N4 O6
Name1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
ChEMBLCHEMBL1236126
DrugBankDB08590
ZINC
PDB chain2nru Chain D Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2nru Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M192 A211 K213 Y262 V263 M265 P266 N267 G268 R273 L318
Binding residue
(residue number reindexed from 1)		M29 A48 K50 Y99 V100 M102 P103 N104 G105 R110 L155
Annotation score1
Binding affinityBindingDB: Ki=1.2nM
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:2nru, PDBe:2nru, PDBj:2nru
PDBsum2nru
PubMed17161373
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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