8K5S

The structure of EntE with 3-(prop-2-yn-1-yloxy)benzoic acid sulfamoyl adenosine

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Enterobactin synthase component E	polymer	556	61333.2	2	UniProt (P10378) In PDB	Escherichia coli	2,3-dihydroxybenzoate-AMP ligase,DHB-AMP ligase,3-dihydroxybenzoate-AMP synthase,Dihydroxybenzoic acid-activating enzyme,Enterochelin synthase E
2	A, B	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(3-prop-2-ynoxyphenyl)carbonylsulfamate	non-polymer		504.5	2	Chemie (VPT)
3		water	water		18.0	62	Chemie (HOH)

Sequence modifications

A, B: 1 - 536 (UniProt: P10378)

PDB	External Database	Details
Gly 235	Asn 235	engineered mutation
Thr 537	-	expression tag
Asn 538	-	expression tag
Ser 539	-	expression tag
Ser 540	-	expression tag
Ser 541	-	expression tag
Val 542	-	expression tag
Asp 543	-	expression tag
Lys 544	-	expression tag
Leu 545	-	expression tag
Ala 546	-	expression tag
Ala 547	-	expression tag
Ala 548	-	expression tag
Leu 549	-	expression tag
Glu 550	-	expression tag
His 551	-	expression tag
His 552	-	expression tag
His 553	-	expression tag
His 554	-	expression tag
His 555	-	expression tag
His 556	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	122666.5
Non-Polymers*	Number of molecules	2
	Total formula weight	1008.9
All*	Total formula weight	123675.4

*Water molecules are not included.