Structure of PDB 5e1e Chain B Binding Site BS01

Receptor Information
>5e1e Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKNHI
ADLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNK
NKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDF
GLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLH
ELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPD
EVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID5JG
InChIInChI=1S/C20H23ClFN5O2/c1-28-15-7-12(14(22)8-16(15)29-2)19-26-18-17(13(21)10-25-20(18)27-19)24-9-11-3-5-23-6-4-11/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,24,25,26,27)
InChIKeyIRGAIDAWHGYOKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(F)c(cc1OC)c2[nH]c3ncc(Cl)c(NCC4CCNCC4)c3n2
OpenEye OEToolkits 1.9.2COc1cc(c(cc1OC)F)c2[nH]c3c(n2)c(c(cn3)Cl)NCC4CCNCC4
ACDLabs 12.01COc4c(cc(c(c1nc2c(n1)ncc(c2NCC3CCNCC3)Cl)c4)F)OC
FormulaC20 H23 Cl F N5 O2
Name6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
ChEMBLCHEMBL3746463
DrugBank
ZINCZINC000263620567
PDB chain5e1e Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e1e Identification of azabenzimidazoles as potent JAK1 selective inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L881 A906 M956 F958 L959 P960 G962 E966 R1007 N1008 L1010
Binding residue
(residue number reindexed from 1)		L17 A42 M84 F86 L87 P88 G90 E94 R135 N136 L138
Annotation score1
Binding affinityMOAD: ic50=0.022uM
BindingDB: IC50=39nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 D168
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:5e1e, PDBe:5e1e, PDBj:5e1e
PDBsum5e1e
PubMed26614408
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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