4CC6

Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	DNA LIGASE	polymer	318	36724.8	1	UniProt (Q9AIU7) Pfam (PF01653) In PDB	STAPHYLOCOCCUS AUREUS	POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD(+)]
2	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
3	A	2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol	non-polymer		323.3	1	Chemie (L5Y)
4		water	water		18.0	101	Chemie (HOH)

Sequence modifications

A: 1 - 312 (UniProt: Q9AIU7)

PDB	External Database	Details
His 313	-	expression tag
His 314	-	expression tag
His 315	-	expression tag
His 316	-	expression tag
His 317	-	expression tag
His 318	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36724.8
Non-Polymers*	Number of molecules	2
	Total formula weight	419.3
All*	Total formula weight	37144.1

*Water molecules are not included.