8QMB

Nucleant-assisted 2.0 A resolution structure of the Streptococcus pneumoniae topoisomerase IV-V18mer DNA complex with the novel fluoroquinolone Delafloxacin

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A	polymer	742	84211.4	2	UniProt (Q59961) UniProt (P72525) In PDB	Streptococcus pneumoniae	Topoisomerase IV subunit B,Topoisomerase IV subunit A
2	E	DNA (5'-D(TP*GP*TP*GP*GP*AP*T)-3')	polymer	7	2168.4	1		Escherichia coli
3	F	DNA (5'-D(P*GP*GP*TP*TP*AP*TP*CP*CP*AP*CP*A)-3')	polymer	11	3333.2	1		Escherichia coli
4	G	DNA (5'-D(GP*TP*AP*AP*TP*AP*C)-3')	polymer	7	2121.4	1		Escherichia coli
5	H	DNA (5'-D(P*AP*AP*CP*CP*GP*TP*AP*TP*TP*AP*C)-3')	polymer	11	3317.2	1		Escherichia coli
6	A, B	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
7	A, B	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
8	A, B	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	3	Chemie (MPD)
9	A	MALONIC ACID	non-polymer		104.1	2	Chemie (MLA)
10	A, B	ACETATE ION	non-polymer		59.0	4	Chemie (ACT)
11	B, A	FORMIC ACID	non-polymer		46.0	4	Chemie (FMT)
12	F, H	delafloxacin	non-polymer		440.8	2	Chemie (TE9)
13		water	water		18.0	1059	Chemie (HOH)

Sequence modifications

A, B: 404 - 647 (UniProt: Q59961)

PDB	External Database	Details
Met 403	-	initiating methionine
Ile 460	Val 460	variant
Ala 644	Thr 644	variant
His 648	-	linker

A, B: 1001 - 1488 (UniProt: P72525)

PDB	External Database	Details
Thr 1257	Ile 257	variant
Leu 1489	-	expression tag
Glu 1490	-	expression tag
His 1491	-	expression tag
His 1492	-	expression tag
His 1493	-	expression tag
His 1494	-	expression tag
His 1495	-	expression tag
His 1496	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	179363.1
Non-Polymers*	Number of molecules	23
	Total formula weight	2081.2
All*	Total formula weight	181444.3

*Water molecules are not included.