4HYM

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, B	Topoisomerase IV, subunit B	polymer	390	43950.8	2	UniProt (Q2A1P5) Pfam (PF02518) Pfam (PF00204) UniProt (by SIFTS) (A0A0J9WZF0) In PDB	Francisella tularensis subsp. holarctica LVS
2	A	7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one	non-polymer		442.9	1	Chemie (CJC)
3		water	water		18.0	634	Chemie (HOH)

Sequence modifications

A, B: 1 - 382 (UniProt: Q2A1P5)

PDB	External Database	Details
Pro 258	Leu 258	SEE REMARK 999
Leu 383	-	expression tag
Glu 384	-	expression tag
His 385	-	expression tag
His 386	-	expression tag
His 387	-	expression tag
His 388	-	expression tag
His 389	-	expression tag
His 390	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	87901.5
Non-Polymers*	Number of molecules	1
	Total formula weight	442.9
All*	Total formula weight	88344.5

*Water molecules are not included.