Structure of PDB 8s98 Chain B Binding Site BS01

Receptor Information
>8s98 Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRQELRVVLKVLDPSHHDIA
LAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRE
RGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTS
PFIKLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEIC
FDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPS
FRTILRDLT
Ligand information
Ligand IDZRU
InChIInChI=1S/C17H19N7O2/c1-18-14-8-13(22-12-4-3-7-19-17(12)26-2)23-15-11(9-20-24(14)15)16(25)21-10-5-6-10/h3-4,7-10,18H,5-6H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyHANGACPWNQHVPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1cc(Nc2cccnc2OC)nc3n1ncc3C(=O)NC4CC4
ACDLabs 12.01COc1ncccc1Nc1cc(NC)n2ncc(c2n1)C(=O)NC1CC1
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)NC3CC3)Nc4cccnc4OC
FormulaC17 H19 N7 O2
Name(8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8s98 Chain B Residue 901 [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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PDB8s98 Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L595 G596 Q597 V640 K642 Y689 V690 P694 L741 S758
Binding residue
(residue number reindexed from 1)		L18 G19 Q20 V38 K40 Y87 V88 P92 L139 S156
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8s98, PDBe:8s98, PDBj:8s98
PDBsum8s98
PubMed37427891
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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