5BS3

Crystal Structure of S.A. gyrase in complex with Compound 7

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (B, D)	DNA gyrase subunit A and B	polymer	692	78074.9	2	UniProt (P0A0K8) UniProt (P20831) Pfam (PF01751) Pfam (PF00986) Pfam (PF00521)	Staphylococcus aureus
2	C, D (E, F)	DNA/RNA (5'-R(P*AP*GP*CP*CP*G)-D(P*T)-R(P*AP*GP*GP*GP*CP*CP*C)-D(P*T)-R(P*AP*CP*GP*GP*C)-D(P*T)-3')	polymer	20	6408.0	2		Staphylococcus aureus subsp. aureus ED98
3	E, F (B, D)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
4	G, H, J (D, E, F)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
5	I (F)	(4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one	non-polymer		507.5	1	Chemie (WCP)
6	K, L, M, N (B, D, E, F)	water	water		18.0	137	Chemie (HOH)

Sequence modifications

B, D: 410 - 543 (UniProt: P0A0K8)

PDB	External Database	Details
Pro 409	-	expression tag

B, D: 580 - 1001 (UniProt: P0A0K8)

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

B, D: 1002 - 1491 (UniProt: P20831)

PDB	External Database	Details
Phe 1123	Tyr 123	engineered mutation
Thr 1457	Ala 457	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	168965.7
Non-Polymers*	Number of molecules	6
	Total formula weight	905.6
All*	Total formula weight	169871.3

*Water molecules are not included.