Structure of PDB 6w8l Chain A Binding Site BS01

Receptor Information
>6w8l Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKNHIAD
LKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNKNK
INLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGL
TKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHEL
LTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEV
YQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDR4S
InChIInChI=1S/C18H22FN7O2/c19-14-7-20-17(22-13-6-21-26(9-13)3-4-27)23-15(14)25-8-12-5-18(12,10-25)24-16(28)11-1-2-11/h6-7,9,11-12,27H,1-5,8,10H2,(H,24,28)(H,20,22,23)/t12-,18-/m1/s1
InChIKeyGYRPAYDYHMZXQT-KZULUSFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cc(cn1CCO)Nc2ncc(c(n2)N3CC4C(C3)(C4)NC(C5CC5)=O)F
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)C5CC5)F
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)C5CC5)cn1
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)C5CC5)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5)F
FormulaC18 H22 F N7 O2
NameN-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
ChEMBLCHEMBL4640981
DrugBank
ZINC
PDB chain6w8l 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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PDB6w8l Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		L881 G882 E883 G884 V889 A906 F958 L959 G962 E966 L1010 D1021
Binding residue
(residue number reindexed from 1)		L15 G16 E17 G18 V23 A40 F84 L85 G88 E92 L136 D147
Annotation score1
Binding affinityMOAD: ic50=774nM
BindingDB: IC50=774nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147
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:6w8l, PDBe:6w8l, PDBj:6w8l
PDBsum6w8l
PubMed32253095
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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