5VI9

Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors

Summary for 5VI9

• Entry DOI: 10.2210/pdb5vi9/pdb
• Related: 5VHB 5VIB
• Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, PKI peptide, N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine, ... (4 entities in total)
• Functional Keywords: kinase, transferase
• Biological source: Bos taurus (Bovine); More
• Cellular location: Cytoplasm : P00517
• Total number of polymer chains: 2
• Total formula weight: 43066.21

Authors

Judge, R.A. (deposition date: 2017-04-14, release date: 2018-01-31, Last modification date: 2024-11-20)

Primary citation

Judge, R.A.,Vasudevan, A.,Scott, V.E.,Simler, G.H.,Pratt, S.D.,Namovic, M.T.,Putman, C.B.,Aguirre, A.,Stoll, V.S.,Mamo, M.,Swann, S.I.,Cassar, S.C.,Faltynek, C.R.,Kage, K.L.,Boyce-Rustay, J.M.,Hobson, A.D.
Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Chembiochem, 19:613-621, 2018

PubMed Abstract: We describe the design, synthesis, and structure-activity relationships (SARs) of a series of 2-aminobenzothiazole inhibitors of Rho kinases (ROCKs) 1 and 2, which were optimized to low nanomolar potencies by use of protein kinase A (PKA) as a structure surrogate to guide compound design. A subset of these molecules also showed robust activity in a cell-based myosin phosphatase assay and in a mechanical hyperalgesia in vivo pain model.

PubMed: 29314498
DOI: 10.1002/cbic.201700547

Experimental method

X-RAY DIFFRACTION (1.95 Å)