Structure of PDB 6hzu Chain A Binding Site BS01

Receptor Information
>6hzu Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTG
EQVAVKSLKPNHIADLKKEIEILRNLYHENIVKYKGICTNGIKLIMEFLP
SGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVL
VESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYI
ASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKE
GKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDGYQ
InChIInChI=1S/C18H17N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,23,27)/b22-13+/t11-,12-
InChIKeyJCBSNZZSUFHWSE-UGHOIBRWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[C@@H]4CC[C@H](CC4)CC#N
OpenEye OEToolkits 2.0.6c1c2c(nc(n1)/N=C/3\C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N
CACTVS 3.385O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)CC#N
OpenEye OEToolkits 2.0.6c1c2c(nc(n1)N=C3C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N
FormulaC18 H17 N7 O2
Name2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile
ChEMBL
DrugBank
ZINC
PDB chain6hzu Chain A Residue 1201 [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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PDB6hzu Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 G887 V889 A906 M956 E957 F958 G962 E966 L1010 D1021
Binding residue
(residue number reindexed from 1)		L29 G30 E31 G35 V37 A54 M96 E97 F98 G102 E106 L150 D161
Annotation score1
Binding affinityMOAD: ic50=5.5nM
PDBbind-CN: -logKd/Ki=8.26,IC50=5.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D161
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:6hzu, PDBe:6hzu, PDBj:6hzu
PDBsum6hzu
PubMed31609613
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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