4KPE

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 (A, B)	DNA topoisomerase 4 subunit A	polymer	496	56455.4	2	UniProt (P72525) Pfam (PF00521)	Streptococcus pneumoniae	Topoisomerase IV subunit A
2	C, D (C, D)	DNA topoisomerase 4 subunit B	polymer	268	30415.7	2	UniProt (Q59961) Pfam (PF01751) Pfam (PF00986)	Streptococcus pneumoniae serotype 4
3	E (E)	E-site DNA1	polymer	7	2121.4	1		synthetic construct
4	F (F)	E-site DNA2	polymer	11	3348.2	1		synthetic construct
5	G (G)	E-site DNA3	polymer	7	2113.4	1		synthetic construct
6	H (H)	E-site DNA4	polymer	11	3358.2	1		synthetic construct
7	I, J, K, L, M... (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
8	O, P (F, H)	(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid	non-polymer		369.4	2	Chemie (AF5)
9	Q, R, S, T (A, B, C, D)	water	water		18.0	24	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Thr 257	Ile 257	engineered mutation
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	engineered mutation
Ala 644	Thr 644	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	184683.5
Non-Polymers*	Number of molecules	8
	Total formula weight	884.6
All*	Total formula weight	185568.1

*Water molecules are not included.