4GFN

Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	DNA gyrase subunit B	polymer	215	23835.6	1	UniProt (Q839Z1) Pfam (PF02518) In PDB	Enterococcus faecalis
2	A	(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine	non-polymer		387.9	1	Chemie (SUY)
3	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4		water	water		18.0	219	Chemie (HOH)

Sequence modifications

A: 18 - 224 (UniProt: Q839Z1)

PDB	External Database	Details
Leu 225	-	expression tag
Glu 226	-	expression tag
His 227	-	expression tag
His 228	-	expression tag
His 229	-	expression tag
His 230	-	expression tag
His 231	-	expression tag
His 232	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	23835.6
Non-Polymers*	Number of molecules	2
	Total formula weight	480.0
All*	Total formula weight	24315.6

*Water molecules are not included.