Structure of PDB 4i5c Chain A Binding Site BS01

Receptor Information
>4i5c Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNH
IADLKKEIEILRNLYHENIVKYKGICTNGIKLIMEFLPSGSLKEYLPKNK
NKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDF
GLTKAIETKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHE
LLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDE
VYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDC5I
InChIInChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
InChIKeyCOGIAVJREKAVDL-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC#N
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C4)C(=O)CC#N
CACTVS 3.370O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23
ACDLabs 12.01N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
CACTVS 3.370O=C(CC#N)N1CCC[CH](C1)n2nnc3cnc4[nH]ccc4c23
FormulaC15 H15 N7 O
Name3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
ChEMBLCHEMBL2392500
DrugBank
ZINCZINC000095920658
PDB chain4i5c 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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PDB4i5c Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 G884 G887 V889 A906 M956 E957 F958 L959 L1010 D1021
Binding residue
(residue number reindexed from 1)		L17 G18 E19 G20 G23 V25 A42 M84 E85 F86 L87 L138 D149
Annotation score1
Binding affinityMOAD: Ki=1.5nM
PDBbind-CN: -logKd/Ki=8.82,Ki=1.5nM
BindingDB: Ki=1.5nM,EC50=114nM
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 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
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Biological Process
External links
PDB RCSB:4i5c, PDBe:4i5c, PDBj:4i5c
PDBsum4i5c
PubMed23642482
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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