4HXW

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 activity.

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	(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine	non-polymer		426.9	1	Chemie (1A0)
3	A	TERTIARY-BUTYL ALCOHOL	non-polymer		74.1	1	Chemie (TBU)
4		water	water		18.0	258	Chemie (HOH)

Sequence modifications

A: 25 - 231 (UniProt: Q839Z1)

PDB	External Database	Details
Leu 232	-	expression tag
Glu 233	-	expression tag
His 234	-	expression tag
His 235	-	expression tag
His 236	-	expression tag
His 237	-	expression tag
His 238	-	expression tag
His 239	-	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	501.0
All*	Total formula weight	24336.7

*Water molecules are not included.