3BR1

Crystal Structure of the Complex of Dequalinium Bound to QacR(E90Q), a Mutant of a Multidrug Binding Transcriptional Repressor

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 (B, D, A, E)	HTH-type transcriptional regulator qacR	polymer	194	22982.0	4	UniProt (P0A0N3) Pfam (PF00440) Pfam (PF08360)	Staphylococcus aureus
2	AA, E, F, G, H... (E, B, D, A)	SULFATE ION	non-polymer		96.1	22	Chemie (SO4)
3	M (A)	DEQUALINIUM	non-polymer		456.7	1	Chemie (DEQ)
4	BA, CA, DA, EA (B, D, A, E)	water	water		18.0	20	Chemie (HOH)

Sequence modifications

B, D, A, E: 1 - 188 (UniProt: P0A0N3)

PDB	External Database	Details
Ala 72	Cys 72	engineered mutation
Gln 90	Glu 90	engineered mutation
Ser 141	Cys 141	engineered mutation
His 189	-	expression tag
His 190	-	expression tag
His 191	-	expression tag
His 192	-	expression tag
His 193	-	expression tag
His 194	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	91928.1
Non-Polymers*	Number of molecules	23
	Total formula weight	2570.1
All*	Total formula weight	94498.2

*Water molecules are not included.