Structure of PDB 7up6 Chain A Binding Site BS01

Receptor Information

>7up6 Chain A (length=257) Species: 9606 (Homo sapiens)

DSPFYQHYDLDLKDKPLGEGSFSICRKCVHKKSNQAFAVKIISKRMEANT
QKEITALKLCEGHPNIVKLHEVFHDQLHTFLVMELLNGGELFERIKKKKH
FSETEASYIMRKLVSAVSHMHDVGVVHRDLKPENLLFTDENLEIKIIDFG
FARLKPGYDESCDLWSLGVILYTMLSGQVPFQSAVEIMKKIKKGDFSFEG
EAWKNVSQEAKDLIQGLLTVDPNKRLKMSGLRYNEWLQDGSQLSSNPLMT
PDILGSS

Ligand information

• Ligand ID: SUU
• InChI: InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
• InChIKey: BYJKVECBNPFLPT-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)c2c3cc[nH]c3ncn2)CC(C#N)C(=O)N
  ACDLabs 12.01: NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)c2c3cc[nH]c3ncn2)C[C@@H](C#N)C(=O)N
  CACTVS 3.385: NC(=O)[CH](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N
  CACTVS 3.385: NC(=O)[C@@H](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N
• Formula: C16 H13 N5 O
• Name: (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
• PDB chain: 7up6 Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7up6 Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): L432 G433 E434 S438 C440 A453 K455 L501 L551 I564 D565
• Binding residue (residue number reindexed from 1): L17 G18 E19 S23 C25 A38 K40 L86 L136 I147 D148
• 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:7up6, PDBe:7up6, PDBj:7up6
• PDBsum: 7up6
• PubMed: 35859861
• UniProt: O75582|KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (Gene Name=RPS6KA5)