4KPF

Novel fluoroquinolones in complex with topoisomerase IV from S. pneumoniae and E-site G-gate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	ParC55	polymer	496	56455.4	2	UniProt (P72525) Pfam (PF00521) In PDB	Streptococcus pneumoniae
2	C, D	ParE30	polymer	268	30415.7	2	UniProt (Q59961) Pfam (PF01751) Pfam (PF00986) In PDB	Streptococcus pneumoniae
3	E	E-site1	polymer	7	2121.4	1		synthetic construct
4	F	E-site2	polymer	11	3348.2	1		synthetic construct
5	G	E-site3	polymer	7	2113.4	1		synthetic construct
6	H	E-site4	polymer	11	3358.2	1		synthetic construct
7	A, B, C, D, G	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
8	H	(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid	non-polymer		373.4	2	Chemie (1UV)
9		water	water		18.0	14	Chemie (HOH)

Sequence modifications

A, B: 1 - 488 (UniProt: P72525)

PDB	External Database	Details
Thr 257	Ile 257	CONFLICT
Leu 489	-	EXPRESSION TAG
Glu 490	-	EXPRESSION TAG
His 491	-	EXPRESSION TAG
His 492	-	EXPRESSION TAG
His 493	-	EXPRESSION TAG
His 494	-	EXPRESSION TAG
His 495	-	EXPRESSION TAG
His 496	-	EXPRESSION TAG

C, D: 404 - 647 (UniProt: Q59961)

PDB	External Database	Details
Met 380	-	EXPRESSION TAG
Gly 381	-	EXPRESSION TAG
His 382	-	EXPRESSION TAG
His 383	-	EXPRESSION TAG
His 384	-	EXPRESSION TAG
His 385	-	EXPRESSION TAG
His 386	-	EXPRESSION TAG
His 387	-	EXPRESSION TAG
His 388	-	EXPRESSION TAG
His 389	-	EXPRESSION TAG
His 390	-	EXPRESSION TAG
His 391	-	EXPRESSION TAG
Ser 392	-	EXPRESSION TAG
Ser 393	-	EXPRESSION TAG
Gly 394	-	EXPRESSION TAG
His 395	-	EXPRESSION TAG
Ile 396	-	EXPRESSION TAG
Asp 397	-	EXPRESSION TAG
Asp 398	-	EXPRESSION TAG
Asp 399	-	EXPRESSION TAG
Asp 400	-	EXPRESSION TAG
Lys 401	-	EXPRESSION TAG
His 402	-	EXPRESSION TAG
Met 403	-	EXPRESSION TAG
Ile 460	Val 460	CONFLICT
Ala 644	Thr 644	CONFLICT

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	184683.5
Non-Polymers*	Number of molecules	8
	Total formula weight	892.6
All*	Total formula weight	185576.1

*Water molecules are not included.