Structure of PDB 4e4n Chain A Binding Site BS01

Receptor Information
>4e4n Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTG
EQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPS
GSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLV
ESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIA
SDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEG
KRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
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 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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PDB4e4n Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L881 E883 G887 K888 V889 A906 M956 F958 L959 L1010
Binding residue
(residue number reindexed from 1)		L29 E31 G35 K36 V37 A54 M95 F97 L98 L149
Annotation score1
Binding affinityMOAD: Ki=0.9nM
PDBbind-CN: -logKd/Ki=9.05,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) D142 A144 R146 N147 D160 D179
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:4e4n, PDBe:4e4n, PDBj:4e4n
PDBsum4e4n
PubMed22591402
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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