Structure of PDB 4e4l Chain B Binding Site BS01

Receptor Information
>4e4l Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKNH
IADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKN
KINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFG
LTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHE
LLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDE
VYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID0NH
InChIInChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)
InChIKeyNWNODCMQDYQNDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C
CACTVS 3.370CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3
FormulaC15 H19 N5 O2 S
Name1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL2152409
DrugBank
ZINCZINC000095575400
PDB chain4e4l Chain B 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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PDB4e4l Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 V889 A906 M956 E957 F958 L959 R1007 N1008 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L18 G19 E20 V26 A43 M83 E84 F85 L86 R134 N135 L137 G147 D148
Annotation score1
Binding affinityMOAD: Ki=1.7nM
BindingDB: EC50=210nM,Ki=1.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 D167
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:4e4l, PDBe:4e4l, PDBj:4e4l
PDBsum4e4l
PubMed22591402
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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