7SEL

E. coli MsbA in complex with LPS and inhibitor G7090 (compound 3)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	ATP-dependent lipid A-core flippase	polymer	599	66523.6	2	UniProt (A0A140NBS6) Pfam (PF00664) Pfam (PF00005) UniProt (by SIFTS) (P60752) In PDB	Escherichia coli	Lipid A export ATP-binding/permease protein MsbA
2	A, B	(2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid	non-polymer		419.3	2	Chemie (95X)
3	B	(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid	non-polymer		2238.7	1	Chemie (KDL)

Sequence modifications

A, B: 2 - 582 (UniProt: A0A140NBS6)

PDB	External Database	Details
Met -16	-	initiating methionine
Asp -15	-	expression tag
Tyr -14	-	expression tag
Lys -13	-	expression tag
Asp -12	-	expression tag
Asp -11	-	expression tag
Asp -10	-	expression tag
Asp -9	-	expression tag
Lys -8	-	expression tag
Gly -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Ser 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	133047.1
Non-Polymers*	Number of molecules	3
	Total formula weight	3077.3
All*	Total formula weight	136124.4

*Water molecules are not included.