Structure of PDB 8txy Chain A Binding Site BS01

Receptor Information
>8txy Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHIGNYRLLKTLGKGNFAVVKLARHILTGKEVAIKIIDKTQLNSSSLQKI
FREVRIMKVLNHPNIIKLFEVIETEKTLYLVTEYAKNGEVFDYLVAHGRM
KEKEARAKFRQIVSAVQYCHQKFIVHRDLKAENLLLDADMNIKIADFGFT
FCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKEL
RERVLRGKYRIPFYMSTDCENLLKKFLILNPSKRGTLEQIMKDRWMNVGH
EDDELKPYVEPLPDYKDPRRTELMVSMGYTREEIQDSLVGQRYNEVMATY
LLLGY
Ligand information
Ligand IDSJ0
InChIInChI=1S/C23H24N6O2/c1-28-6-4-15(13-28)14-31-21-12-25-18(11-24)9-20(21)17-5-7-29-19(8-17)10-22(27-29)26-23(30)16-2-3-16/h5,7-10,12,15-16H,2-4,6,13-14H2,1H3,(H,26,27,30)/t15-/m1/s1
InChIKeyGMHAIVQASIBHJM-OAHLLOKOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)NC(=O)C1CC1
OpenEye OEToolkits 2.0.7CN1CCC(C1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC5)C#N
OpenEye OEToolkits 2.0.7CN1CC[C@H](C1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC5)C#N
CACTVS 3.385CN1CC[C@@H](COc2cnc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1
CACTVS 3.385CN1CC[CH](COc2cnc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1
FormulaC23 H24 N6 O2
NameN-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
ChEMBL
DrugBank
ZINC
PDB chain8txy Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8txy Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M104 T129 E130 Y131 A132 K133 E136 E179 L182
Binding residue
(residue number reindexed from 1)		M57 T82 E83 Y84 A85 K86 E89 E132 L135
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:8txy, PDBe:8txy, PDBj:8txy
PDBsum8txy
PubMed38147543
UniProtQ7KZI7|MARK2_HUMAN Serine/threonine-protein kinase MARK2 (Gene Name=MARK2)

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