Structure of PDB 7uyr Chain A Binding Site BS01

Receptor Information
>7uyr Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQ
HRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDY
LPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKI
GDFGLAKAVPEYYRVRDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELL
THCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVY
HLMKNCWETEASFRPTFENLIPILKTVHEKYQ
Ligand information
Ligand IDOVI
InChIInChI=1S/C22H17F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11H,2,10H2,1H3,(H,25,30)(H,27,28,29)
InChIKeyJPMGFORVJWNXAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O
CACTVS 3.385CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
ACDLabs 12.01CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F
FormulaC22 H17 F2 N5 O2
Name2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
ChEMBL
DrugBank
ZINC
PDB chain7uyr 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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PDB7uyr Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D902 L903 E905 A928 Y980 V981 G984 L1030
Binding residue
(residue number reindexed from 1)		D13 L14 E16 A39 Y91 V92 G95 L141
Annotation score1
Enzymatic activity
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:7uyr, PDBe:7uyr, PDBj:7uyr
PDBsum7uyr
PubMed35842205
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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