4BAE

Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis

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	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	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

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CA A 1255

Chain	Residue
A	ARG172
A	HOH2026
A	HOH2036

---

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE RWX A 1256

Chain	Residue
A	ARG141
A	THR169
A	HOH2016
A	ASN52
A	GLU56
A	ASP79
A	GLY83
A	ILE84
A	VAL125

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1257

Chain	Residue
A	SER36
A	GLY38
A	GLU39
A	ARG40
A	GLY41

---

site_id	AC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE RWX B 1255

Chain	Residue
B	VAL49
B	ASN52
B	GLU56
B	ASP79
B	GLY83
B	ILE84
B	PRO85
B	ARG141
B	HOH2012

---

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 1256

Chain	Residue
B	SER36
B	GLY38
B	GLU39
B	ARG40

---

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CA C 1255

Chain	Residue
C	ARG172
C	HOH2018
C	HOH2047

---

site_id	AC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE RWX C 1256

Chain	Residue
C	VAL49
C	ASN52
C	GLU56
C	ASP79
C	GLY83
C	ILE84
C	PRO85
C	ARG141
C	THR169
C	HOH2022

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 1257

Chain	Residue
C	SER36
C	GLY38
C	GLU39
C	ARG40
C	GLY41

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE CA D 1256

Chain	Residue
D	ARG172
D	CA1259
D	HOH2036
D	HOH2037

---

site_id	BC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE RWX D 1257

Chain	Residue
D	VAL49
D	ASN52
D	GLU56
D	ASP79
D	GLY83
D	ILE84
D	VAL125
D	ARG141
D	THR169
D	HOH2012

---

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 D 1258

Chain	Residue
D	SER36
D	GLY38
D	GLU39
D	ARG40

---

site_id	BC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CA D 1259

Chain	Residue
D	ARG172
D	CA1256

---