Structure of PDB 8r4v Chain B Binding Site BS01

Receptor Information
>8r4v Chain B (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKI
FREVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRM
AEKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFS
NLFTPGQLLKTWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGA
LPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQ
ICKHKWMKLGDADPNFDRLIAESQQPLNEDVLLAMEDMGLDKEQTLQSLR
SDAYDHYSAIYSLLCD
Ligand information
Ligand IDXWA
InChIInChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
InChIKeyUYUHRKLITDJEHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)C)C
FormulaC32 H37 N7 O3
Name1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain8r4v Chain B 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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PDB8r4v The structures of salt inducible kinase 3 in complex with pharmacological inhibitors reveal determinants for binding and selectivity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I72 V80 A93 K95 L140 T142 Y144 A145 G148 E149 D152 L195 A205
Binding residue
(residue number reindexed from 1)		I12 V20 A33 K35 L80 T82 Y84 A85 G88 E89 D92 L135 A145
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:8r4v, PDBe:8r4v, PDBj:8r4v
PDBsum8r4v
PubMed38508313
UniProtQ9Y2K2|SIK3_HUMAN Serine/threonine-protein kinase SIK3 (Gene Name=SIK3)

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