6L40

Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo

Summary for 6L40

Entry DOI	10.2210/pdb6l40/pdb
Descriptor	ATP-dependent Clp protease proteolytic subunit, [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid (3 entities in total)
Functional Keywords	caseinolytic protease p (clpp), hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Staphylococcus aureus (strain bovine RF122 / ET3-1)
Total number of polymer chains	14
Total formula weight	274793.76
Authors	Luo, Y.F.,Bao, R.,Ju, Y.,He, L.H. (deposition date: 2019-10-15, release date: 2020-07-08, Last modification date: 2023-11-22)
Primary citation	Ju, Y.,He, L.,Zhou, Y.,Yang, T.,Sun, K.,Song, R.,Yang, Y.,Li, C.,Sang, Z.,Bao, R.,Luo, Y. Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockersin Vitroandin Vivo. J.Med.Chem., 63:3104-3119, 2020 Cited by PubMed: 32031798 DOI: 10.1021/acs.jmedchem.9b01746 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.209 Å)

Structure validation