9RE1

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F055

This is a non-PDB format compatible entry.

Summary for 9RE1

• Entry DOI: 10.2210/pdb9re1/pdb
• Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, DI(HYDROXYETHYL)ETHER, 1-[4-[(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone, ... (5 entities in total)
• Functional Keywords: serine-threonine kinase, small molecules, ligand binding, fragment-based drug discovery, transferase
• Biological source: Cricetulus griseus (Chinese hamster)
• Total number of polymer chains: 1
• Total formula weight: 42075.04

Authors

Metz, A.,Mueller, J.M.,Wolter, M.,Glinca, S.,Klebe, G. (deposition date: 2025-06-03, release date: 2025-12-31)

• Primary citation: Santura, A.,Muller, J.,Wolter, M.,Tutzschky, I.C.,Ruf, M.,Metz, A.,Sandner, A.,Merkl, S.,Klebe, G.,Glinca, S.,Czodrowski, P.; Natural Product-like Fragments Unlock Novel Chemotypes for a Kinase Target Exploring Options beyond the Flatland; J.Chem.Inf.Model., 2025; DOI: 10.1021/acs.jcim.5c01952

Experimental method

X-RAY DIFFRACTION (1.41 Å)