6QX1

2.7A structure of benzoisoxazole 3 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	B, D	DNA gyrase subunit B	polymer	202	22605.7	2	UniProt (P66937) Pfam (PF01751) UniProt (by SIFTS) (P0A0K8) In PDB	Staphylococcus aureus
2	A, C	DNA gyrase subunit A	polymer	490	55537.3	2	UniProt (Q99XG5) Pfam (PF00521) In PDB	Staphylococcus aureus
3	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	20	6135.0	2		synthetic construct
4	B, D	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
5	B, D	(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine	non-polymer		364.8	2	Chemie (JK8)
6	A, C, E	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
7	C	GLYCINE	non-polymer		75.1	1	Chemie (GLY)
8	C	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
9		water	water		18.0	331	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 409	-	initiating methionine
Thr 544	-	expression tag
Gly 545	-	expression tag
Tyr 580	-	expression tag
Lys 581	-	expression tag
Gly 582	-	expression tag
Leu 583	-	expression tag
Gly 584	-	expression tag
Glu 585	-	expression tag
Met 586	-	expression tag
Asn 587	-	expression tag
Ala 588	-	expression tag
Asp 589	-	expression tag
Gln 590	-	expression tag
Leu 591	-	expression tag
Trp 592	-	expression tag
Glu 593	-	expression tag
Thr 594	-	expression tag
Thr 595	-	expression tag
Met 596	-	expression tag
Asn 597	-	expression tag
Pro 598	-	expression tag
Glu 599	-	expression tag
His 600	-	expression tag
Arg 601	-	expression tag
Ala 602	-	expression tag
Leu 603	-	expression tag
Leu 604	-	expression tag
Gln 605	-	expression tag
Val 606	-	expression tag
Lys 607	-	expression tag
Leu 608	-	expression tag
Glu 609	-	expression tag
Asp 610	-	expression tag
Ala 611	-	expression tag
Ile 612	-	expression tag
Glu 613	-	expression tag
Ala 614	-	expression tag
Asp 615	-	expression tag
Gln 616	-	expression tag
Thr 617	-	expression tag
Phe 618	-	expression tag
Glu 619	-	expression tag
Met 620	-	expression tag
Leu 621	-	expression tag
Met 622	-	expression tag
Gly 623	-	expression tag
Asp 624	-	expression tag
Val 625	-	expression tag
Val 626	-	expression tag
Glu 627	-	expression tag
Asn 628	-	expression tag
Arg 629	-	expression tag
Arg 630	-	expression tag
Gln 631	-	expression tag
Phe 632	-	expression tag
Ile 633	-	expression tag
Glu 634	-	expression tag
Asp 635	-	expression tag
Asn 636	-	expression tag
Ala 637	-	expression tag
Val 638	-	expression tag
Tyr 639	-	expression tag
Ala 640	-	expression tag
Asn 641	-	expression tag
Leu 642	-	expression tag
Asp 643	-	expression tag
Phe 644	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	168555.9
Non-Polymers*	Number of molecules	11
	Total formula weight	1410.5
All*	Total formula weight	169966.5

*Water molecules are not included.