5IWI

1.98A structure of GSK945237 with S.aureus DNA gyrase and singly nicked DNA

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (B, D)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	202	22605.7	2	UniProt (P66937) Pfam (PF01751) Pfam (PF00986)	Staphylococcus aureus
2	B, D (A, C)	DNA gyrase subunit A	polymer	490	55521.3	2	UniProt (Q99XG5) Pfam (PF00521)	Staphylococcus aureus (strain N315)
3	E (E)	DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3')	polymer	20	6113.0	1		synthetic construct
4	F (F)	DNA (5'-D(*TP*GP*TP*GP*CP*GP*GP*T*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3')	polymer	8	2473.6	1		synthetic construct
5	G (G)	DNA (5'-D(*TP*GP*TP*GP*CP*GP*GP*T*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3')	polymer	12	3638.4	1		synthetic construct
6	H, P, Q (B, D, C)	MANGANESE (II) ION	non-polymer		54.9	3	Chemie (MN)
7	I, J, K, L, M... (A, C)	GLYCEROL	non-polymer		92.1	10	Chemie (GOL)
8	O (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
9	V (E)	(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one	non-polymer		451.5	1	Chemie (6EJ)
10	AA, BA, CA, W, X... (E, F, G, B, A...)	water	water		18.0	950	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 409	-	expression tag

B, D: 580 - 644 (UniProt: P66937)

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

A, C: 2 - 491 (UniProt: Q99XG5)

PDB	External Database	Details
Phe 123	Tyr 123	conflict

Contents of the asymmetric unit

Polymers	Number of chains	7
	Total formula weight	168479.0
Non-Polymers*	Number of molecules	15
	Total formula weight	1572.7
All*	Total formula weight	170051.7

*Water molecules are not included.