30LF

2.3 A structure of the NBTI B1 with S. aureus DNA gyrase and double-nicked DNA

This is a non-PDB format compatible entry.

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, B)	DNA gyrase subunit B,DNA gyrase subunit A	polymer	692	78095.0	2	UniProt (P66937) UniProt (Q99XG5)	Staphylococcus aureus subsp. aureus N315
2	C, D (E, G)	DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G)-3')	polymer	8	2451.6	2		synthetic construct
3	E, F (F, H)	DNA (5'-D(P*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3')	polymer	12	3638.4	2		synthetic construct
4	G, J (A, B)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	2	Chemie (MES) PubChem (4478249)
5	H, K (A, B)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN) PubChem (27854)
6	I, O (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
7	L, M, N (B)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
8	P (F)	6-[[[1-[[(2~{S})-5,7-bis(fluoranyl)-11-oxidanylidene-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-2-yl]methyl]piperidin-4-yl]amino]methyl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one	non-polymer		481.5	1	Chemie (A1J73)
9	Q (H)	6-[[[1-[[(2~{R})-5,7-bis(fluoranyl)-11-oxidanylidene-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12),9-tetraen-2-yl]methyl]piperidin-4-yl]amino]methyl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one	non-polymer		481.5	1	Chemie (A1J72)
10	R, S, T, U, V... (A, B, E, G, F...)	water	water		18.0	236	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 409	-	initiating methionine

A, B: 580 - 1001 (UniProt: P66937)

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

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

PDB	External Database	Details
Ala 1457	Thr 457	conflict

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	168370.0
Non-Polymers*	Number of molecules	11
	Total formula weight	1841.7
All*	Total formula weight	170211.6

*Water molecules are not included.