Structure of PDB 7uyu Chain A Binding Site BS01

Receptor Information
>7uyu Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALRSGWKQ
EIDILRTLYHEHIIKYKGCCEDLQLVMEYVPLGSLRDYLPRHSIGLAQLL
LFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPHE
YYRVSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKF
LELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASF
RPTFENLIPILKTVHEKYQ
Ligand information
Ligand IDOV0
InChIInChI=1S/C24H18F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,28,29)
InChIKeyIIQPGWZFSIWDHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)cccc2F)cc1)N1CCCC1
CACTVS 3.385Fc1cccc(F)c1c2cc(Nc3ccc(cc3)C(=O)N4CCCC4)c5C(=O)N=Cc5n2
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)c2cc(c3c(n2)C=NC3=O)Nc4ccc(cc4)C(=O)N5CCCC5)F
FormulaC24 H18 F2 N4 O2
Name2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
ChEMBL
DrugBank
ZINC
PDB chain7uyu 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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PDB7uyu Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R901 L903 G904 E905 V911 A928 M978 Y980 V981 P982 G984 D988 L1030
Binding residue
(residue number reindexed from 1)		R13 L15 G16 E17 V23 A40 M77 Y79 V80 P81 G83 D87 L129
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:7uyu, PDBe:7uyu, PDBj:7uyu
PDBsum7uyu
PubMed35842205
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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