Structure of PDB 4e5w Chain A Binding Site BS01

Receptor Information
>4e5w Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTG
EQVAVKSLKNHIADLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLP
SGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVL
VESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYI
ASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKE
GKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID0NT
InChIInChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyXDHQVHVOFHWRNB-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
ACDLabs 12.01O=C(N4CCC(n1c2c3ccnc3ncc2nc1)CC4)C5N(C(C)C)CCC5
CACTVS 3.370CC(C)N1CCC[CH]1C(=O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34
CACTVS 3.370CC(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc4cnc5[nH]ccc5c34
OpenEye OEToolkits 1.7.6CC(C)N1CCCC1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
FormulaC21 H28 N6 O
Name[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
ChEMBLCHEMBL2152405
DrugBank
ZINCZINC000095576585
PDB chain4e5w 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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PDB4e5w Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 V889 A906 M956 F958 L959 R1007 N1008 L1010 D1021
Binding residue
(residue number reindexed from 1)		L29 G30 E31 V37 A54 M96 F98 L99 R147 N148 L150 D161
Annotation score1
Binding affinityMOAD: Ki=22nM
PDBbind-CN: -logKd/Ki=7.66,Ki=22nM
BindingDB: Ki=22nM,EC50=>8800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D161 D180
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:4e5w, PDBe:4e5w, PDBj:4e5w
PDBsum4e5w
PubMed22591402
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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