Structure of PDB 5f20 Chain A Binding Site BS01

Receptor Information
>5f20 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKGWKQ
EIDILRTLYHEHIIKYKGCCEDSLQLVMEYVPLGSLRDYLPRHSIGLAQL
LLFAQQICEGMAYLHSQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPE
GHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDS
SQSPPTKFLELIGQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCW
ETEASFRPTFENLIPILKTVHEKY
Ligand information
Ligand ID5U4
InChIInChI=1S/C17H16N6O/c1-10-5-3-4-6-13(10)23-9-11(12-7-8-22(2)21-12)15-14(17(23)24)16(18)20-19-15/h3-9H,1-2H3,(H3,18,19,20)
InChIKeyVVMMTCDXQMWVBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccccc1N2C=C(c3c(c(n[nH]3)N)C2=O)c4ccn(n4)C
CACTVS 3.385Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c23)c4ccccc4C
FormulaC17 H16 N6 O
Name3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
ChEMBLCHEMBL3763864
DrugBank
ZINCZINC000263621147
PDB chain5f20 Chain A Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f20 Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 G906 I960 Y980 V981 G984 L1030
Binding residue
(residue number reindexed from 1)		L16 G17 E18 G19 I64 Y80 V81 G84 L130
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=30nM
BindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) N123 A125 R127 N128 D141 P164
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5f20, PDBe:5f20, PDBj:5f20
PDBsum5f20
PubMed26701356
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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