Structure of PDB 6n7a Chain B Binding Site BS01

Receptor Information
>6n7a Chain B (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSGDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDN
TGEQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLP
SGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVL
VESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYI
ASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKE
GKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDKEV
InChIInChI=1S/C19H17ClN6O2/c1-25-9-11-7-21-8-14(17(11)23-25)19(27)22-15-10-26(2)24-18(15)13-6-12(20)4-5-16(13)28-3/h4-10H,1-3H3,(H,22,27)
InChIKeyFCWWZBZYMGWKGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn(C)nc34
OpenEye OEToolkits 2.0.6Cn1cc2cncc(c2n1)C(=O)Nc3cn(nc3c4cc(ccc4OC)Cl)C
ACDLabs 12.01c4c(C(=O)Nc2cn(nc2c1cc(ccc1OC)Cl)C)c3nn(cc3cn4)C
FormulaC19 H17 Cl N6 O2
NameN-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
ChEMBLCHEMBL4781423
DrugBank
ZINC
PDB chain6n7a Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n7a Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 G887 V889 A906 M956 L959 E966 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L31 G32 E33 G37 V39 A56 M96 L99 E106 L150 G160 D161
Annotation score1
Binding affinityMOAD: Ki=4.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D143 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:6n7a, PDBe:6n7a, PDBj:6n7a
PDBsum6n7a
PubMed30981576
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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