9HCI

structure of the double Cys-substituted cross-linked AcrB variant S562C_T837C

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 (A, B, C)	Multidrug efflux pump subunit AcrB	polymer	1057	114754.4	3	UniProt (P31224)	Escherichia coli K-12	AcrAB-TolC multidrug efflux pump subunit AcrB,Acridine resistance protein B
2	D, E (D, E)	DARPIN	polymer	169	18317.6	2		synthetic construct
3	BA, F, G, GA, H... (B, A, C)	DODECYL-BETA-D-MALTOSIDE	non-polymer		510.6	8	Chemie (LMT)
4	I, KA, MA, Q, S... (A, C, B)	DECANE	non-polymer		142.3	9	Chemie (D10)
5	CA, DA, FA, K, M... (B, C, A, D)	GLYCEROL	non-polymer		92.1	16	Chemie (GOL)
6	IA, L, LA, Y (C, A, B)	DODECANE	non-polymer		170.3	4	Chemie (D12)
7	AA, NA, PA (B, C)	HEXANE	non-polymer		86.2	3	Chemie (HEX)
8	EA (C)	TETRADECANE	non-polymer		198.4	1	Chemie (C14)
9	HA, JA (C)	N-OCTANE	non-polymer		114.2	2	Chemie (OCT)
10	OA (C)	nonane	non-polymer		128.3	1	Chemie (DD9)
11	SA (C)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
12	AB, BB, CB, YA, ZA (C, D, E, A, B)	water	water		18.0	1215	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 1049 (UniProt: P31224)

PDB	External Database	Details
Cys 562	Ser 562	engineered mutation
Cys 837	Thr 837	engineered mutation
Leu 1050	-	expression tag
Glu 1051	-	expression tag
His 1052	-	expression tag
His 1053	-	expression tag
His 1054	-	expression tag
His 1055	-	expression tag
His 1056	-	expression tag
His 1057	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	380898.3
Non-Polymers*	Number of molecules	45
	Total formula weight	8430.0
All*	Total formula weight	389328.3

*Water molecules are not included.