5NPP

2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA

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 B,DNA gyrase subunit B,DNA gyrase subunit A	polymer	692	78125.0	2	UniProt (P66937) UniProt (Q99XG5) Pfam (PF01751) Pfam (PF00986) Pfam (PF00521)	Staphylococcus aureus
2	C, E (E, F)	DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3')	polymer	8	2451.6	2		synthetic construct
3	D, F (A, C)	DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3')	polymer	12	3638.4	2		synthetic construct
4	G, N (B, D)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
5	H, O (B, D)	~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide	non-polymer		370.9	2	Chemie (94K)
6	I, J, K, P, Q... (B, D, A, C)	GLYCEROL	non-polymer		92.1	9	Chemie (GOL)
7	L (B)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
8	M (B)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
9	U (C)	(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, W, X, Y... (F, C, B, D, E...)	water	water		18.0	843	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 409	-	initiating methionine

B, D: 580 - 999 (UniProt: P66937)

PDB	External Database	Details
Thr 544	-	linker
Gly 545	-	linker
Asp 1000	-	linker
Phe 1001	-	linker

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

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	168430.0
Non-Polymers*	Number of molecules	16
	Total formula weight	2233.1
All*	Total formula weight	170663.1

*Water molecules are not included.