Structure of PDB 8oku Chain A Binding Site BS01

Receptor Information
>8oku Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHHHHHHLVPRGSPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKI
IDKTQLDEENLKKIFREVQIMKMLCHPHIIRLYQVMETERMIYLVTEYAS
GGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHCRNIVHRDLKAENLLL
DANLNIKIADFGFSNLFTPGQLLKDWCGSPPYAAPELFEGKEYDGPKVDI
WSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRH
MLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAECQQPLNEDVLLAME
DMGLDKEQTLQSLRSDAYDHYSAIYSLLCDRHKRHKTL
Ligand information
Ligand IDVRU
InChIInChI=1S/C23H25N5O4/c1-4-24-23(30)22-20(31-2)10-17(11-21(22)32-3)28-14-25-18-9-15(5-6-19(18)28)16-12-26-27(13-16)7-8-29/h5-6,9-14,29H,4,7-8H2,1-3H3,(H,24,30)
InChIKeyFCJGMZMSVIAAJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1c(cc(cc1OC)n2cnc3c2ccc(c3)c4cnn(c4)CCO)OC
CACTVS 3.385CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4
FormulaC23 H25 N5 O4
Name~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide
ChEMBL
DrugBank
ZINC
PDB chain8oku Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oku Optimization of Selectivity and Pharmacokinetic Properties of Salt-Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I72 K74 V80 A93 K95 T142 Y144 A145 S146 G148 L195 D206
Binding residue
(residue number reindexed from 1)		I26 K28 V34 A47 K49 T96 Y98 A99 S100 G102 L149 D160
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8oku, PDBe:8oku, PDBj:8oku
PDBsum8oku
PubMed38147525
UniProtQ9Y2K2|SIK3_HUMAN Serine/threonine-protein kinase SIK3 (Gene Name=SIK3)

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