8C0P

Crystal structure of S. aureus BlaR1 sensor domain in complex with a boronate inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Regulatory protein BlaR1	polymer	254	29770.4	2	UniProt (P18357)	Staphylococcus aureus
2	C, D (A, B)	[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron	non-polymer		451.2	2	Chemie (SZI)	Staphylococcus aureus
3	E, F (A, B)	water	water		18.0	84	Chemie (HOH)

Sequence modifications

A, B: 332 - 585 (UniProt: P18357)

PDB	External Database	Details
Ala 369	Lys 369	engineered mutation
Ala 370	Lys 370	engineered mutation
Ala 372	Lys 372	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	59540.9
Non-Polymers*	Number of molecules	2
	Total formula weight	902.3
All*	Total formula weight	60443.2

*Water molecules are not included.