4BUL

Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, C)	DNA GYRASE SUBUNIT B, DNA GYRASE SUBUNIT A	polymer	692	78109.0	2	UniProt (P66937) UniProt (Q99XG5) Pfam (PF01751) Pfam (PF00986) Pfam (PF00521)	STAPHYLOCOCCUS AUREUS
2	C, E (E, G)	5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*TP*AP*CP*CP*TP *AP*CP*GP*GP*CP*T)-3'	polymer	20	6157.0	2		SYNTHETIC CONSTRUCT
3	D, F (F, H)	5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP *CP*GP*CP*AP*C)-3'	polymer	20	6113.0	2		SYNTHETIC CONSTRUCT
4	G, H, I, J (A, C, E)	MANGANESE (II) ION	non-polymer		54.9	4	Chemie (MN)
5	K (F)	(S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one	non-polymer		467.5	1	Chemie (AE8)
6	L, M, N, O (A, C, E, F)	water	water		18.0	448	Chemie (HOH)

Sequence modifications

A, C: 410 - 543 (UniProt: P66937)

PDB	External Database	Details
Met 409	-	expression tag

A, C: 580 - 644 (UniProt: P66937)

PDB	External Database	Details
Thr 544	-	linker
Gly 545	-	linker

A, C: 1002 - 1491 (UniProt: Q99XG5)

PDB	External Database	Details
Phe 1123	Tyr 123	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	180757.9
Non-Polymers*	Number of molecules	5
	Total formula weight	687.2
All*	Total formula weight	181445.1

*Water molecules are not included.