6QX2

3.4A 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	A, EA, M, S (B, S, b, s)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	186	20846.7	4	UniProt (P0A0K8) UniProt (P66936) Pfam (PF01751) Pfam (PF00986)	Staphylococcus aureus
2	B, BA, D, FA, HA... (A, C, L, R, T...)	DNA gyrase subunit A	polymer	490	55537.3	11	UniProt (Q99XG5) Pfam (PF00521)	Staphylococcus aureus
3	AA, C, O (D, U, m)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	188	21111.0	3	UniProt (P0A0K8) UniProt (Q6GKU0) Pfam (PF01751) Pfam (PF00986)	Staphylococcus aureus
4	CA, E, F, IA, JA... (E, F, N, O, W...)	DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')	polymer	20	6151.0	9		synthetic construct
5	G (K)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	187	21009.9	1	UniProt (P66937) UniProt (Q2FKQ1) Pfam (PF01751) Pfam (PF00986) UniProt (by SIFTS) (P0A0K8)	Staphylococcus aureus
6	H (J)	DNA gyrase subunit A	polymer	480	54370.0	1	UniProt (Q99XG5) Pfam (PF00521)	Staphylococcus aureus
7	I (M)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	189	21274.2	1	UniProt (P66937) UniProt (Q2FKQ1) Pfam (PF00986) Pfam (PF01751) UniProt (by SIFTS) (P0A0K8)	Staphylococcus aureus
8	DA, Q (V, o)	DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')	polymer	19	5846.8	2		synthetic construct
9	U (d)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	181	20363.2	1	UniProt (P66937) UniProt (Q6GKU0) Pfam (PF01751) Pfam (PF00986) UniProt (by SIFTS) (P0A0K8)	Staphylococcus aureus
10	X (f)	DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')	polymer	17	5204.4	1		synthetic construct
11	Y (k)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	188	21081.0	1	UniProt (P66937) UniProt (Q6GKU0) Pfam (PF01751) Pfam (PF00986) UniProt (by SIFTS) (P0A0K8)	Staphylococcus aureus
12	GA (u)	DNA gyrase subunit B,DNA gyrase subunit B	polymer	187	21011.9	1	UniProt (P66937) UniProt (Q2FKQ1) Pfam (PF01751) Pfam (PF00986) UniProt (by SIFTS) (P0A0K8)	Staphylococcus aureus
13	KA, LA, MA, NA, OA... (A, C, J, L, R...)	(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine	non-polymer		364.8	12	Chemie (JK8)

Sequence modifications

B, S, b, s: 416 - 543 (UniProt: P0A0K8)
B, S, b, s: 581 - 638 (UniProt: P66936)
D, U, m: 417 - 543 (UniProt: P0A0K8)

PDB	External Database	Details
Thr 544	-	linker
Gly 545	-	linker

D, U, m: 580 - 638 (UniProt: Q6GKU0)
K: 416 - 543 (UniProt: P66937)
K: 581 - 639 (UniProt: Q2FKQ1)
J: 11 - 491 (UniProt: Q99XG5)

PDB	External Database	Details
-	Arg 256	deletion

M: 417 - 543 (UniProt: P66937)

PDB	External Database	Details
Thr 544	-	linker
Gly 545	-	linker

M: 580 - 639 (UniProt: Q2FKQ1)
d: 417 - 543 (UniProt: P66937)

PDB	External Database	Details
Thr 544	-	linker
Gly 545	-	linker

d: 586 - 637 (UniProt: Q6GKU0)
k: 416 - 543 (UniProt: P66937)
k: 581 - 640 (UniProt: Q6GKU0)
u: 417 - 543 (UniProt: P66937)

PDB	External Database	Details
Thr 544	-	linker
Gly 545	-	linker

u: 580 - 637 (UniProt: Q2FKQ1)

Contents of the asymmetric unit

Polymers	Number of chains	36
	Total formula weight	988997.2
Non-Polymers*	Number of molecules	12
	Total formula weight	4377.9
All*	Total formula weight	993375.1

*Water molecules are not included.