3RAF

Quinazolinedione-DNA cleavage complex of type IV topoisomerase from S. pneumoniae

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	Topoisomerase IV subunit B
3	E (E)	5'-D(*CP*AP*TP*GP*AP*AP*T)-3'	polymer	7	2121.4	1
4	F (F)	5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*G)-3'	polymer	11	3348.2	1
5	G (G)	5'-D(*CP*GP*TP*GP*CP*AP*T)-3'	polymer	7	2113.4	1
6	H (H)	5'-D(P*GP*AP*CP*TP*AP*TP*GP*CP*AP*CP*G)-3'	polymer	11	3358.2	1
7	I, J, K, L (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG) PubChem (888)
8	M, N (F, H)	3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione	non-polymer		361.4	2	Chemie (PDQ) PubChem (21041093) PubChem (21978850) PubChem (44580226) PubChem (67012751) PubChem (67013144) PubChem (69073024) PubChem (11325896) PubChem (9968900)
9	O, P, Q, R, S... (A, B, C, D, E...)	water	water		18.0	40	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Thr 257	Ile 257	SEE REMARK 999
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	SEE REMARK 999
Ala 644	Thr 644	SEE REMARK 999

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	184683.5
Non-Polymers*	Number of molecules	6
	Total formula weight	820.0
All*	Total formula weight	185503.6

*Water molecules are not included.