Structure of PDB 4e6q Chain A Binding Site BS01

Receptor Information
>4e6q Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFEDRDPTQFEERHLKFLRQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKL
QHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEFLPY
GSLREYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILV
ENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVA
SDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKN
NGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID0NV
InChIInChI=1S/C20H21N5/c1-2-4-15(5-3-1)13-24-10-7-16(8-11-24)25-14-23-18-12-22-20-17(19(18)25)6-9-21-20/h1-6,9,12,14,16H,7-8,10-11,13H2,(H,21,22)
InChIKeyWKWXJWGOAKGEEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
ACDLabs 12.01n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)c4)ccn5
FormulaC20 H21 N5
Name1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL2152305
DrugBank
ZINCZINC000095574162
PDB chain4e6q 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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PDB4e6q Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
Resolution1.948 Å
Binding residue
(original residue number in PDB)		K857 G858 V863 A880 E930 L932 R980 L983
Binding residue
(residue number reindexed from 1)		K23 G24 V29 A46 E96 L98 R146 L149
Annotation score1
Binding affinityMOAD: Ki=4.4nM
PDBbind-CN: -logKd/Ki=8.36,Ki=4.4nM
BindingDB: Ki=4.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160 S182
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:4e6q, PDBe:4e6q, PDBj:4e6q
PDBsum4e6q
PubMed22591402
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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