6L40

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

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (E, A, B, C, D...)	ATP-dependent Clp protease proteolytic subunit	polymer	175	19243.9	14	UniProt (Q2YSF8) Pfam (PF00574)	Staphylococcus aureus (strain bovine RF122 / ET3-1)	Endopeptidase Clp
2	AA, BA, O, P, Q... (M, N, E, A, B...)	[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid	non-polymer		384.2	14	Chemie (FN3)
3	CA, DA, EA, FA, GA... (E, A, B, C, D...)	water	water		18.0	548	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	14
	Total formula weight	269414.4
Non-Polymers*	Number of molecules	14
	Total formula weight	5379.3
All*	Total formula weight	274793.8

*Water molecules are not included.