6QX2

3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003677	molecular_function	DNA binding
A	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
A	0005524	molecular_function	ATP binding
A	0006259	biological_process	DNA metabolic process
A	0006265	biological_process	DNA topological change
B	0003677	molecular_function	DNA binding
B	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
B	0005524	molecular_function	ATP binding
B	0006265	biological_process	DNA topological change
C	0003677	molecular_function	DNA binding
C	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
C	0005524	molecular_function	ATP binding
C	0006259	biological_process	DNA metabolic process
C	0006265	biological_process	DNA topological change
D	0003677	molecular_function	DNA binding
D	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
D	0005524	molecular_function	ATP binding
D	0006265	biological_process	DNA topological change
J	0003677	molecular_function	DNA binding
J	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
J	0005524	molecular_function	ATP binding
J	0006259	biological_process	DNA metabolic process
J	0006265	biological_process	DNA topological change
K	0003677	molecular_function	DNA binding
K	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
K	0005524	molecular_function	ATP binding
K	0006265	biological_process	DNA topological change
L	0003677	molecular_function	DNA binding
L	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
L	0005524	molecular_function	ATP binding
L	0006259	biological_process	DNA metabolic process
L	0006265	biological_process	DNA topological change
M	0003677	molecular_function	DNA binding
M	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
M	0005524	molecular_function	ATP binding
M	0006265	biological_process	DNA topological change
R	0003677	molecular_function	DNA binding
R	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
R	0005524	molecular_function	ATP binding
R	0006259	biological_process	DNA metabolic process
R	0006265	biological_process	DNA topological change
S	0003677	molecular_function	DNA binding
S	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
S	0005524	molecular_function	ATP binding
S	0006265	biological_process	DNA topological change
T	0003677	molecular_function	DNA binding
T	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
T	0005524	molecular_function	ATP binding
T	0006259	biological_process	DNA metabolic process
T	0006265	biological_process	DNA topological change
U	0003677	molecular_function	DNA binding
U	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
U	0005524	molecular_function	ATP binding
U	0006265	biological_process	DNA topological change
a	0003677	molecular_function	DNA binding
a	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
a	0005524	molecular_function	ATP binding
a	0006259	biological_process	DNA metabolic process
a	0006265	biological_process	DNA topological change
b	0003677	molecular_function	DNA binding
b	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
b	0005524	molecular_function	ATP binding
b	0006265	biological_process	DNA topological change
c	0003677	molecular_function	DNA binding
c	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
c	0005524	molecular_function	ATP binding
c	0006259	biological_process	DNA metabolic process
c	0006265	biological_process	DNA topological change
d	0003677	molecular_function	DNA binding
d	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
d	0005524	molecular_function	ATP binding
d	0006265	biological_process	DNA topological change
j	0003677	molecular_function	DNA binding
j	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
j	0005524	molecular_function	ATP binding
j	0006259	biological_process	DNA metabolic process
j	0006265	biological_process	DNA topological change
k	0003677	molecular_function	DNA binding
k	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
k	0005524	molecular_function	ATP binding
k	0006265	biological_process	DNA topological change
l	0003677	molecular_function	DNA binding
l	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
l	0005524	molecular_function	ATP binding
l	0006259	biological_process	DNA metabolic process
l	0006265	biological_process	DNA topological change
m	0003677	molecular_function	DNA binding
m	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
m	0005524	molecular_function	ATP binding
m	0006265	biological_process	DNA topological change
r	0003677	molecular_function	DNA binding
r	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
r	0005524	molecular_function	ATP binding
r	0006259	biological_process	DNA metabolic process
r	0006265	biological_process	DNA topological change
s	0003677	molecular_function	DNA binding
s	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
s	0005524	molecular_function	ATP binding
s	0006265	biological_process	DNA topological change
t	0003677	molecular_function	DNA binding
t	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
t	0005524	molecular_function	ATP binding
t	0006259	biological_process	DNA metabolic process
t	0006265	biological_process	DNA topological change
u	0003677	molecular_function	DNA binding
u	0003918	molecular_function	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
u	0005524	molecular_function	ATP binding
u	0006265	biological_process	DNA topological change

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	binding site for residue JK8 A 501

Chain	Residue
A	MET27
A	VAL31
A	MET179
A	ARG342
A	PRO343
A	LEU345
B	ARG630
B	ILE633
B	ALA637

---

site_id	AC2
Number of Residues	10
Details	binding site for residue JK8 C 501

Chain	Residue
C	MET27
C	MET179
C	ILE336
C	ARG342
C	LEU345
D	ARG630
D	ILE633
D	GLU634
D	ALA637
D	VAL638

---

site_id	AC3
Number of Residues	9
Details	binding site for residue JK8 J 501

Chain	Residue
J	MET27
J	VAL31
J	MET179
J	ARG342
J	PRO343
J	LYS344
J	LEU345
K	GLU634
l	GLU235

---

site_id	AC4
Number of Residues	8
Details	binding site for residue JK8 L 501

Chain	Residue
L	MET27
L	MET179
L	ARG342
L	PRO343
L	LEU345
M	ARG630
M	GLU634
M	ALA637

---

site_id	AC5
Number of Residues	8
Details	binding site for residue JK8 R 501

Chain	Residue
R	MET27
R	MET179
R	ARG342
R	PRO343
S	ARG630
S	ILE633
S	GLU634
S	ALA637

---

site_id	AC6
Number of Residues	7
Details	binding site for residue JK8 U 701

Chain	Residue
T	MET179
T	ILE336
T	ARG342
T	PRO343
U	ARG630
U	GLU634
U	ALA637

---

site_id	AC7
Number of Residues	7
Details	binding site for residue JK8 b 701

Chain	Residue
a	MET27
a	MET179
a	PRO343
a	LEU345
b	ARG630
b	GLU634
b	ALA637

---

site_id	AC8
Number of Residues	6
Details	binding site for residue JK8 d 701

Chain	Residue
c	MET27
c	MET179
c	LEU345
d	ARG630
d	GLU634
d	ALA637

---

site_id	AC9
Number of Residues	7
Details	binding site for residue JK8 k 701

Chain	Residue
j	MET27
j	VAL31
j	MET179
j	PRO343
j	LEU345
k	ARG630
k	GLU634

---

site_id	AD1
Number of Residues	11
Details	binding site for residue JK8 l 501

Chain	Residue
J	GLU235
l	MET179
l	ILE336
l	ARG342
l	PRO343
l	LYS344
l	LEU345
m	ARG630
m	ILE633
m	GLU634
m	ALA637

---

site_id	AD2
Number of Residues	5
Details	binding site for residue JK8 s 701

Chain	Residue
r	MET179
s	ARG630
s	ILE633
s	GLU634
s	ALA637

---

site_id	AD3
Number of Residues	9
Details	binding site for residue JK8 t 501

Chain	Residue
t	MET27
t	MET179
t	ILE336
t	ARG342
t	PRO343
u	ARG630
u	ILE633
u	GLU634
u	ALA637

---

site_id	AD4
Number of Residues	12
Details	binding site for Di-nucleotide DG n 2009 and TYR l 123

Chain	Residue
k	GLU585
l	ALA120
l	MET121
l	ARG122
l	THR124
n	DC8
n	DG2010
o	DC2012
o	DG2013
k	GLY436
k	SER438
k	GLY459

---

site_id	AD5
Number of Residues	10
Details	binding site for Di-nucleotide DG v 2009 and TYR t 123

Chain	Residue
s	SER438
s	GLU585
t	ALA120
t	MET121
t	ARG122
t	THR124
v	DC8
v	DG2010
w	DC2012
w	DG2013

---

site_id	AD6
Number of Residues	11
Details	binding site for Di-nucleotide DG w 2009 and TYR r 123

Chain	Residue
r	ALA120
r	MET121
r	ARG122
r	THR124
u	GLU435
u	SER438
u	GLU585
v	DC2012
v	DG2013
w	DC8
w	DG2010

---

Functional Information from PROSITE/UniProt

site_id	PS00177
Number of Residues	9
Details	TOPOISOMERASE_II DNA topoisomerase II signature. LVEGDSAGG

Chain	Residue	Details
u	LEU433-GLY441
K	LEU433-GLY441
m	LEU433-GLY441
d	LEU433-GLY441
B	LEU433-GLY441
k	LEU433-GLY441
M	LEU433-GLY441

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1368
Details	Domain: {"description":"Toprim","evidences":[{"source":"HAMAP-Rule","id":"MF_01898","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	36
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01898","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	24
Details	Site: {"description":"Interaction with DNA","evidences":[{"source":"HAMAP-Rule","id":"MF_01898","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	12
Details	Active site: {"description":"O-(5'-phospho-DNA)-tyrosine intermediate","evidences":[{"source":"HAMAP-Rule","id":"MF_01897","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---