Structure of PDB 4gfo Chain A Binding Site BS01

Receptor Information
>4gfo Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALWKQEIDI
LRTLYHEHIIKYKGCCELQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQ
ICEGMAYLHSQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYR
VREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPT
KFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEA
SFRPTFENLIPILKTVHEKYRH
Ligand information
Ligand ID0X2
InChIInChI=1S/C12H8Cl2N2O2/c13-8-2-1-3-9(14)11(8)12(18)16-7-4-5-15-10(17)6-7/h1-3,5-6H,4H2,(H,16,18)
InChIKeyHKIJJBMBTHKEPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)NC2=CC(=O)N=CC2)Cl
CACTVS 3.370Clc1cccc(Cl)c1C(=O)NC2=CC(=O)N=CC2
ACDLabs 12.01O=C2N=CCC(NC(=O)c1c(Cl)cccc1Cl)=C2
FormulaC12 H8 Cl2 N2 O2
Name2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000095920666
PDB chain4gfo Chain A Residue 1206 [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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PDB4gfo Lead identification of novel and selective TYK2 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 G906 V911 A928 E979 Y980 V981 N1028 L1030
Binding residue
(residue number reindexed from 1)		L14 G15 E16 G17 V22 A39 E73 Y74 V75 N122 L124
Annotation score1
Binding affinityMOAD: Ki=0.24uM
PDBbind-CN: -logKd/Ki=6.62,Ki=0.24uM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) N117 A119 R121 N122 D135 P158
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4gfo, PDBe:4gfo, PDBj:4gfo
PDBsum4gfo
PubMed23867602
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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