Structure of PDB 7uys Chain A Binding Site BS01

Receptor Information
>7uys 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]
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKCGPQHR
SGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLP
RHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGD
FGLAKAVPHEYYRVREDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELL
THCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVY
HLMKNCWETEASFRPTFENLIPILKTVHEKYQ
Ligand information
Ligand IDOVC
InChIInChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25)
InChIKeyTWRUQHZKSONBRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O
CACTVS 3.385COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
ACDLabs 12.01Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1
FormulaC19 H12 F2 N4 O2
Name2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
ChEMBL
DrugBank
ZINC
PDB chain7uys 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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PDB7uys Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 V911 A928 M978 E979 Y980 V981 G984 L1030
Binding residue
(residue number reindexed from 1)		L14 G15 E16 V22 A39 M87 E88 Y89 V90 G93 L139
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
View graph for
Biological Process
External links
PDB RCSB:7uys, PDBe:7uys, PDBj:7uys
PDBsum7uys
PubMed35842205
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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