Structure of PDB 8r4q Chain I Binding Site BS01

Receptor Information
>8r4q Chain I (length=316) 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
CKHKWMKLGDADPNFDRLIAESQQLPLNEDVLLAMEDMGLDKEQTLQSLR
SDAYDHYSAIYSLLCD
Ligand information
Ligand IDDB8
InChIInChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
InChIKeyUBPYILGKFZZVDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
ACDLabs 12.01Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
FormulaC26 H29 Cl2 N5 O3
Name4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;
Bosutinib
ChEMBLCHEMBL288441
DrugBankDB06616
ZINCZINC000022448983
PDB chain8r4q Chain I Residue 401 [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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PDB8r4q The structures of salt inducible kinase 3 in complex with pharmacological inhibitors reveal determinants for binding and selectivity.
Resolution2.838 Å
Binding residue
(original residue number in PDB)		R70 I72 A93 K95 I126 T142 Y144 A145 G148 E149 L195
Binding residue
(residue number reindexed from 1)		R9 I11 A32 K34 I65 T81 Y83 A84 G87 E88 L134
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:8r4q, PDBe:8r4q, PDBj:8r4q
PDBsum8r4q
PubMed38508313
UniProtQ9Y2K2|SIK3_HUMAN Serine/threonine-protein kinase SIK3 (Gene Name=SIK3)

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