Structure of PDB 7up4 Chain B Binding Site BS01

Receptor Information
>7up4 Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDSPFYQHYDLDLKDKPLGEGSFSICRKCVHKKSNQAFAVKIISKRMEAN
TQKEITALKLCEGHPNIVKLHEVFHDQLHTFLVMELLNGGELFERIKKKK
HFSETEASYIMRKLVSAVSHMHDVGVVHRDLKPENLLFTDLEIKIIDFGF
ARLKPGYDESCDLWSLGVILYTMLSGQVPFQSHDRSLTCTSAVEIMKKIK
KGDFSFEGEAWKNVSQEAKDLIQGLLTVDPNKRLKMSGLRYNEWLQDGSQ
LSSNPLMTPDILGSSGAAVHTCVKATFHAFNKYKRE
Ligand information
Ligand IDO1K
InChIInChI=1S/C10H5Cl2N5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H
InChIKeyMZVKJKCCHKCFTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ncc(Cl)c(n1)n2ccc3ncncc23
OpenEye OEToolkits 2.0.7c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Cl
ACDLabs 12.01Clc1cnc(Cl)nc1n1ccc2ncncc21
FormulaC10 H5 Cl2 N5
Name(5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
ChEMBLCHEMBL5191167
DrugBank
ZINC
PDB chain7up4 Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7up4 Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L432 C440 L501 L551
Binding residue
(residue number reindexed from 1)		L18 C26 L87 L137
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: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:7up4, PDBe:7up4, PDBj:7up4
PDBsum7up4
PubMed35859861
UniProtO75582|KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (Gene Name=RPS6KA5)

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