Structure of PDB 5w86 Chain A Binding Site BS01

Receptor Information
>5w86 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQR
DFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLD
ASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAK
LLPLDKDYYVVSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKS
CSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLC
WAPSPQDRPSFSALGPQLDML
Ligand information
Ligand ID9YV
InChIInChI=1S/C26H30N6O2/c1-32-13-11-21(12-14-32)31-26(34)19-7-9-20(10-8-19)30-24-15-23(22(17-29-24)25(27)33)28-16-18-5-3-2-4-6-18/h2-10,15,17,21H,11-14,16H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30)
InChIKeyNYSLPKXXILEKDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3)NCc4ccccc4)C(=O)N
OpenEye OEToolkits 2.0.6CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4
CACTVS 3.385CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2
FormulaC26 H30 N6 O2
Name4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide
ChEMBLCHEMBL4096246
DrugBank
ZINC
PDB chain5w86 Chain A Residue 4000 [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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PDB5w86 Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		L828 A853 M902 E903 L905 G908 L956
Binding residue
(residue number reindexed from 1)		L15 A37 M80 E81 L83 G86 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50=2nM
BindingDB: IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5w86, PDBe:5w86, PDBj:5w86
PDBsum5w86
PubMed28947151
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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