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Structure of PDB 6bfn Chain A Binding Site BS01

Receptor Information
>6bfn Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRPFPFCWPLCEISRGTHNFSEELKIGEGGFGCVYRAVMRNTVYAVKRLK
EWTAVKQSFLTEVEQLSRFRHPNIVDFAGYCAQNGFYCLVYGFLPNGSLE
DRLHCQTQACPPLSWPQRLDILLGTARAIQFLHQDSPSLIHGDIKSSNVL
LDERLTPKLGDFGLARFSRTVRGTLAYLPEEYIKTGRLAVDTDTFSFGVV
VLETLAGQRAVKTHGARTKYLKDLVEEEAEEAGVAAADAWAAPIAMQIYK
KHLDPRPGPCPPELGLGLGQLACCCLHRRAKRRPPMTQVYERLEKLQAVV
A
Ligand information
Ligand IDDL1
InChIInChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)
InChIKeyRAFFLDOJXQAJPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4
CACTVS 3.385COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4
ACDLabs 12.01C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4
FormulaC20 H21 N5 O3
NameN-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
ChEMBLCHEMBL256713
DrugBank
ZINCZINC000029046611
PDB chain6bfn Chain A Residue 601 [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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PDB6bfn Crystal structure of human IRAK1.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		I218 A237 Y288 F290 L291 G294 L347 D358
Binding residue
(residue number reindexed from 1)		I26 A45 Y91 F93 L94 G97 L150 D161
Annotation score1
Binding affinityMOAD: ic50=9.3nM
PDBbind-CN: -logKd/Ki=8.03,IC50=9.3nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6bfn, PDBe:6bfn, PDBj:6bfn
PDBsum6bfn
PubMed29208712
UniProtP51617|IRAK1_HUMAN Interleukin-1 receptor-associated kinase 1 (Gene Name=IRAK1)

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