Structure of PDB 6hzv Chain A Binding Site BS01

Receptor Information
>6hzv Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQGPDQQR
DFQREIQILKALHSDFIVKYRGVSYQSLRLVMEYLPSGCLRDFLQRHRAR
LDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGL
AKLLPLDKDYYVVRPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCD
KSCSPSAEFLRMPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSP
QDRPSFSALGPQLDML
Ligand information
Ligand IDGYW
InChIInChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2
InChIKeyRJIVCYWQVNETLQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N
OpenEye OEToolkits 2.0.6c1cc2ncc(n2cc1C#N)c3ncc4c(n3)N(C(=O)N4CCO)C5CCOCC5
FormulaC20 H19 N7 O3
Name3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
ChEMBLCHEMBL4467503
DrugBank
ZINC
PDB chain6hzv Chain A Residue 1101 [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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PDB6hzv Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		L828 A853 V884 M902 Y904 L905 G908 C909 D912 R953 L956
Binding residue
(residue number reindexed from 1)		L14 A39 V68 M82 Y84 L85 G88 C89 D92 R133 L136
Annotation score1
Binding affinityMOAD: ic50=59nM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: IC50=59nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 R953 N954 D967
Catalytic site (residue number reindexed from 1) D129 R133 N134 D147
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:6hzv, PDBe:6hzv, PDBj:6hzv
PDBsum6hzv
PubMed31609613
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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