Structure of PDB 4e4n Chain B Binding Site BS01

Receptor Information
>4e4n 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]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNH
IADLKKEIEILRNLYHENIVKYKGICTNGIKLIMEFLPSGSLKEYLPKNK
NKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDF
GLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLH
ELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPD
EVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID0NL
InChIInChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1
InChIKeyGAVWHEZXKOVIQY-VXGBXAGGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)C4
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC1CCC(C1)n2cnc3c2c4cc[nH]c4nc3
CACTVS 3.370CC(C)(C)OC(=O)N[CH]1CC[CH](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3
CACTVS 3.370CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3cnc4[nH]ccc4c23
FormulaC18 H23 N5 O2
Nametert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
ChEMBLCHEMBL2152296
DrugBank
ZINCZINC000095579955
PDB chain4e4n 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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PDB4e4n Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 G887 K888 V889 A906 M956 E957 F958 L959 L1010 D1021
Binding residue
(residue number reindexed from 1)		L17 G18 E19 G23 K24 V25 A42 M84 E85 F86 L87 L138 D149
Annotation score1
Binding affinityMOAD: Ki=0.9nM
BindingDB: EC50=91nM,Ki=0.9nM
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:4e4n, PDBe:4e4n, PDBj:4e4n
PDBsum4e4n
PubMed22591402
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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