Structure of PDB 8r4o Chain I Binding Site BS01

Receptor Information
>8r4o Chain I (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIF
REVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMA
EKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFSN
LFTPGQLLKTWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGAL
PFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQI
CKHKWMKLGDADPNFDRLIAESQQLKPLNEDVLLAMEDMGLDKEQTLQSL
RSDAYDHYSAIYSLLCD
Ligand information
Ligand IDXVI
InChIInChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1
InChIKeyBDTLFPRHEXLZDV-JKSUJKDBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3cnn4cc(ccc34)C(C)(C)C#N
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H]4C[C@@H]4F)OC
CACTVS 3.385COc1cc(cc(OC(F)F)c1C(=O)N[C@@H]2C[C@@H]2F)c3cnn4cc(ccc34)C(C)(C)C#N
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)NC4CC4F)OC
FormulaC23 H21 F3 N4 O3
Name2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
ChEMBL
DrugBank
ZINC
PDB chain8r4o Chain I Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8r4o The structures of salt inducible kinase 3 in complex with pharmacological inhibitors reveal determinants for binding and selectivity.
Resolution2.725 Å
Binding residue
(original residue number in PDB)		I72 G75 V80 A93 K95 T142 Y144 A145 G148 N193 L195 A205 D206
Binding residue
(residue number reindexed from 1)		I11 G14 V19 A32 K34 T81 Y83 A84 G87 N132 L134 A144 D145
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8r4o, PDBe:8r4o, PDBj:8r4o
PDBsum8r4o
PubMed38508313
UniProtQ9Y2K2|SIK3_HUMAN Serine/threonine-protein kinase SIK3 (Gene Name=SIK3)

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