7OUM

BDM88855 inhibitor bound to the transmembrane domain of AcrB-R971A

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	114650.2	3	UniProt (P31224) Pfam (PF00873)	Escherichia coli	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	F, FA, G, L, R... (A, C, B)	DODECYL-BETA-D-MALTOSIDE	non-polymer		510.6	7	Chemie (LMT)
4	H (A)	TETRADECANE	non-polymer		198.4	1	Chemie (C14)
5	GA, I (C, A)	DECYLAMINE-N,N-DIMETHYL-N-OXIDE	non-polymer		201.3	2	Chemie (DDQ)
6	J, PA, V (A, C, B)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
7	DA, K (B, A)	3-chloranyl-2-piperazin-1-yl-quinoline	non-polymer		247.7	2	Chemie (1K8)
8	BA, HA, M, P (B, C, A)	DECANE	non-polymer		142.3	4	Chemie (D10)
9	AA, CA, JA, LA, N... (B, C, A, D, E)	1,2-ETHANEDIOL	non-polymer		62.1	17	Chemie (EDO)
10	EA, TA (B, C)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
11	IA, MA, NA, QA (C)	N-OCTANE	non-polymer		114.2	4	Chemie (OCT)
12	KA (C)	(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate	non-polymer		453.6	1	Chemie (LPX)
13	AB, WA, XA, YA, ZA (E, A, B, C, D)	water	water		18.0	671	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ala 971	Arg 971	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	380585.7
Non-Polymers*	Number of molecules	43
	Total formula weight	7674.0
All*	Total formula weight	388259.7

*Water molecules are not included.