Structure of PDB 4ehz Chain A Binding Site BS01

Receptor Information
>4ehz Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAV
KSLKPHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSG
SLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVE
SEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIAS
DVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGK
RLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDJAK
InChIInChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyXTQACRIFOIASKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3
CACTVS 3.370Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4
ACDLabs 12.01n4c1nccc1c2c(nc(n2C3CCNCC3)C)c4
FormulaC14 H17 N5
Name2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL2159141
DrugBank
ZINCZINC000095577907
PDB chain4ehz Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ehz Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
Resolution2.174 Å
Binding residue
(original residue number in PDB)		V889 A906 M956 F958 L959 E966 L1010
Binding residue
(residue number reindexed from 1)		V32 A49 M94 F96 L97 E104 L148
Annotation score1
Binding affinityMOAD: Ki=10nM
PDBbind-CN: -logKd/Ki=8.00,Ki=10nM
BindingDB: EC50=250nM,Ki=10.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159 D178
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ehz, PDBe:4ehz, PDBj:4ehz
PDBsum4ehz
PubMed22698084
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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