Structure of PDB 7up8 Chain A Binding Site BS01

Receptor Information

>7up8 Chain A (length=273) Species: 9606 (Homo sapiens)

KDSPFYQHYDLDLKDKPLGEGSFSICRKCVHKKSNQAFAVKIISKRMEAN
TQKEITALKLCEGHPNIVKLHEVFHDQLHTFLVMELLNGGELFERIKKKK
HFSETEASYIMRKLVSAVSHMHDVGVVHRDLKPENLLFTDLEIKIIDFGF
ARLKPGDESCDLWSLGVILYTMLSGQVPFQCTSAVEIMKKIKKGDFSFEG
EAWKNVSQEAKDLIQGLLTVDPNKRLKMSGLRYNEWLQDGSQLSSNPLMT
PDILGSSGAAVHTCVKATFHAFN

Ligand information

• Ligand ID: O10
• InChI: InChI=1S/C10H5BrClN5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H
• InChIKey: VSZVVLDJLHIOHV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Br
  CACTVS 3.385: Clc1ncc(Br)c(n1)n2ccc3ncncc23
  ACDLabs 12.01: Brc1cnc(Cl)nc1n1ccc2ncncc21
• Formula: C10 H5 Br Cl N5
• Name: (5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
• ChEMBL: CHEMBL5178708
• PDB chain: 7up8 Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7up8 Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): L432 G433 C440 L501 L551
• Binding residue (residue number reindexed from 1): L18 G19 C26 L87 L137
• Annotation score: 1

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

External links

• PDB: RCSB:7up8, PDBe:7up8, PDBj:7up8
• PDBsum: 7up8
• PubMed: 35859861
• UniProt: O75582|KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (Gene Name=RPS6KA5)