Structure of PDB 6n78 Chain A Binding Site BS01

Receptor Information
>6n78 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHIA
DLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKI
NLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLT
KAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELL
TYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPPDEVYQL
MRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDKEP
InChIInChI=1S/C18H13ClF2N6O2/c1-26-9-13(24-17(28)12-8-23-27-6-2-5-22-16(12)27)15(25-26)11-7-10(19)3-4-14(11)29-18(20)21/h2-9,18H,1H3,(H,24,28)
InChIKeyCJXPNZXEEPSZHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4cc(Cl)ccc4OC(F)F
ACDLabs 12.01c1(cc(Cl)ccc1OC(F)F)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2cc(ccc2OC(F)F)Cl)NC(=O)c3cnn4c3nccc4
FormulaC18 H13 Cl F2 N6 O2
NameN-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL4777342
DrugBank
ZINC
PDB chain6n78 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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PDB6n78 Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 G887 V889 A906 M956 L959 E966 R1007 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L16 G17 E18 G22 V24 A41 M81 L84 E91 R132 L135 G145 D146
Annotation score1
Binding affinityMOAD: Ki=0.21nM
PDBbind-CN: -logKd/Ki=9.68,Ki=0.21nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146
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:6n78, PDBe:6n78, PDBj:6n78
PDBsum6n78
PubMed30981576
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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