4CC5

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 (A)	DNA LIGASE	polymer	318	36724.8	1	UniProt (Q9AIU7) Pfam (PF01653)	STAPHYLOCOCCUS AUREUS	POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD(+)]
2	B (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
3	C (A)	2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine	non-polymer		181.6	1	Chemie (L5V)
4	D (A)	water	water		18.0	298	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	277.6
All*	Total formula weight	37002.4

*Water molecules are not included.