6L3X

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... (A, B, C, D, E...)	ATP-dependent Clp protease proteolytic subunit	polymer	177	19474.2	14	UniProt (Q2YSF8)	Staphylococcus aureus RF122	Endopeptidase Clp
2	AA, BA, O, P, Q... (M, N, A, B, C...)	[(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid	non-polymer		490.2	14	Chemie (E4U)
3	CA, DA, EA, FA, GA... (A, B, C, D, E...)	water	water		18.0	719	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	14
	Total formula weight	272638.4
Non-Polymers*	Number of molecules	14
	Total formula weight	6862.6
All*	Total formula weight	279501.0

*Water molecules are not included.