Structure of PDB 8oku Chain B Binding Site BS01

Receptor Information
>8oku Chain B (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENL
KKIFREVQIMKMLCHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAH
GRMAEKEARRKFKQIVTAVYFCHCRNIVHRDLKAENLLLDANLNIKIADF
GFSNLFTPGQLLKDWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLV
CGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLS
MEQICKHKWMKLGDADPNFDRLIAECQQPLNEDVLLAMEDMGLDKEQTLQ
SLRSDAYDHYSAIYSLLCDRHKRHK
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 B 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 V80 K95 T142 Y144 A145 S146 G148 N193 L195 A205 D206
Binding residue
(residue number reindexed from 1)		I15 V23 K38 T85 Y87 A88 S89 G91 N136 L138 A148 D149
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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