7NRE

Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 1)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Outer membrane protein assembly factor BamA	polymer	411	46022.8	1	UniProt (P0A942) Pfam (PF01103) UniProt (by SIFTS) (P0A940) In PDB	Escherichia coli O157:H7
2	C	Darobactin	polymer	7	971.0	1	BIRD (PRD_002330)	synthetic construct
3	A	(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE	non-polymer		306.4	4	Chemie (C8E)
4	A	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5		water	water		18.0	201	Chemie (HOH)

Sequence modifications

A: 421 - 810 (UniProt: P0A942)

PDB	External Database	Details
Met 400	-	initiating methionine
Gly 401	-	expression tag
Ser 402	-	expression tag
Ser 403	-	expression tag
His 404	-	expression tag
His 405	-	expression tag
His 406	-	expression tag
His 407	-	expression tag
His 408	-	expression tag
His 409	-	expression tag
Ser 410	-	expression tag
Ser 411	-	expression tag
Gly 412	-	expression tag
Glu 413	-	expression tag
Asn 414	-	expression tag
Leu 415	-	expression tag
Tyr 416	-	expression tag
Phe 417	-	expression tag
Gln 418	-	expression tag
His 419	-	expression tag
Met 420	-	expression tag
Ser 690	Cys 690	conflict
Ser 700	Cys 700	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	46993.8
Non-Polymers*	Number of molecules	6
	Total formula weight	1274.4
All*	Total formula weight	48268.2

*Water molecules are not included.