Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4D44

Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)phenol

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
A	0006633	biological_process	fatty acid biosynthetic process
A	0016491	molecular_function	oxidoreductase activity
A	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity
B	0000166	molecular_function	nucleotide binding
B	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
B	0006633	biological_process	fatty acid biosynthetic process
B	0016491	molecular_function	oxidoreductase activity
B	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity
C	0000166	molecular_function	nucleotide binding
C	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
C	0006633	biological_process	fatty acid biosynthetic process
C	0016491	molecular_function	oxidoreductase activity
C	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity
D	0000166	molecular_function	nucleotide binding
D	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
D	0006633	biological_process	fatty acid biosynthetic process
D	0016491	molecular_function	oxidoreductase activity
D	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity
E	0000166	molecular_function	nucleotide binding
E	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
E	0006633	biological_process	fatty acid biosynthetic process
E	0016491	molecular_function	oxidoreductase activity
E	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity
F	0000166	molecular_function	nucleotide binding
F	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
F	0006633	biological_process	fatty acid biosynthetic process
F	0016491	molecular_function	oxidoreductase activity
F	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity
G	0000166	molecular_function	nucleotide binding
G	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
G	0006633	biological_process	fatty acid biosynthetic process
G	0016491	molecular_function	oxidoreductase activity
G	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity
H	0000166	molecular_function	nucleotide binding
H	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
H	0006633	biological_process	fatty acid biosynthetic process
H	0016491	molecular_function	oxidoreductase activity
H	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE JA3 B 1257

Chain	Residue
B	ALA95
B	LEU102
B	TYR147
B	TYR157
B	LYS164
B	SER197
B	ALA198
B	PHE204
B	NAP400

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE JA3 C 1257

Chain	Residue
C	ALA95
C	LEU102
C	TYR157
C	MET160
C	LYS164
C	SER197
C	ALA198
C	PHE204
C	NAP400

site_id	AC3
Number of Residues	10
Details	BINDING SITE FOR RESIDUE JA3 C 1258

Chain	Residue
D	ALA95
D	TYR147
D	TYR157
D	MET160
D	LYS164
D	SER197
D	ALA198
D	VAL201
D	PHE204
D	NAP400

site_id	AC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE JA3 E 1257

Chain	Residue
E	ALA95
E	LEU102
E	TYR147
E	TYR157
E	LYS164
E	SER197
E	ALA198
E	PHE204
E	NAP400

site_id	AC5
Number of Residues	9
Details	BINDING SITE FOR RESIDUE JA3 E 1258

Chain	Residue
F	ALA95
F	LEU102
F	TYR147
F	TYR157
F	LYS164
F	SER197
F	ALA198
F	PHE204
F	NAP400

site_id	AC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE JA3 G 1257

Chain	Residue
G	ALA95
G	LEU102
G	TYR147
G	TYR157
G	LYS164
G	SER197
G	ALA198
G	PHE204
G	NAP400

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE JA3 G 1258

Chain	Residue
H	ALA95
H	TYR147
H	TYR157
H	LYS164
H	SER197
H	ALA198
H	VAL201
H	PHE204
H	NAP400

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GLU B 1258

Chain	Residue
B	ARG103
B	GLY203
B	PHE204
B	ASN205
G	LYS199

site_id	AC9
Number of Residues	9
Details	BINDING SITE FOR RESIDUE MRD A 1257

Chain	Residue
A	LYS7
A	ASP88
A	GLY140
A	ASN182
A	ARG184
A	LEU234
A	SER235
A	ASP236
A	HOH2200

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GLU C 1259

Chain	Residue
C	ARG103
C	GLY202
C	GLY203
C	PHE204
C	ASN205
F	LYS199

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GLU E 1259

Chain	Residue
E	ARG103
E	GLY203
E	ASN205
E	THR206

site_id	BC3
Number of Residues	10
Details	BINDING SITE FOR RESIDUE MRD B 1259

Chain	Residue
B	LYS7
B	ASP88
B	GLY140
B	ASN182
B	ARG184
B	LEU234
B	SER235
B	ASP236
B	HOH2091
B	HOH2171

site_id	BC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GLU F 1257

Chain	Residue
F	ARG103
F	GLY203
F	ASN205
F	THR206
C	LYS199

site_id	BC5
Number of Residues	10
Details	BINDING SITE FOR RESIDUE MRD C 1260

Chain	Residue
C	LYS7
C	ASP88
C	GLY140
C	ASN182
C	ARG184
C	LEU234
C	SER235
C	ASP236
C	HOH2081
C	HOH2159

site_id	BC6
Number of Residues	10
Details	BINDING SITE FOR RESIDUE MRD G 1259

Chain	Residue
D	LYS7
D	ASP88
D	GLY140
D	ASN182
D	ARG184
D	LEU234
D	SER235
D	ASP236
D	HOH2048
D	HOH2114

site_id	BC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GLU G 1260

Chain	Residue
B	LYS199
G	ARG103
G	GLY203
G	PHE204
G	ASN205
G	THR206

site_id	BC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE MRD E 1260

Chain	Residue
E	ASP88
E	GLY140
E	ASN182
E	ARG184
E	LEU234
E	SER235
E	ASP236
E	HOH2176

site_id	BC9
Number of Residues	10
Details	BINDING SITE FOR RESIDUE MRD F 1258

Chain	Residue
F	LYS7
F	ASP88
F	GLY140
F	ASN182
F	ARG184
F	LEU234
F	SER235
F	ASP236
F	HOH2076
F	HOH2152

site_id	CC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE MRD G 1261

Chain	Residue
G	LYS7
G	ASP88
G	GLY140
G	ASN182
G	ARG184
G	LEU234
G	SER235
G	ASP236
G	HOH2065
G	HOH2147

site_id	CC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE MRD H 1257

Chain	Residue
H	ASP88
H	GLY140
H	ASN182
H	ARG184
H	LEU234
H	SER235
H	ASP236
H	HOH2052
H	HOH2121

site_id	CC3
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP A 400

Chain	Residue
A	GLY13
A	ILE14
A	ALA15
A	SER19
A	ILE20
A	ARG40
A	LYS41
A	SER44
A	ILE65
A	ASP66
A	VAL67
A	SER93
A	ILE94
A	ALA95
A	ILE120
A	THR145
A	THR146
A	TYR147
A	LYS164
A	ALA190
A	GLY191
A	PRO192
A	ILE193
A	THR195
A	SER197
A	JA31259
A	HOH2006
A	HOH2007
A	HOH2008
A	HOH2010
A	HOH2218

site_id	CC4
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP B 400

Chain	Residue
B	GLY13
B	ILE14
B	ALA15
B	SER19
B	ILE20
B	ARG40
B	LYS41
B	SER44
B	ILE65
B	ASP66
B	VAL67
B	SER93
B	ILE94
B	ALA95
B	ILE120
B	THR145
B	THR146
B	TYR147
B	LYS164
B	ALA190
B	GLY191
B	PRO192
B	ILE193
B	THR195
B	SER197
B	JA31257
B	HOH2010
B	HOH2011
B	HOH2012
B	HOH2014
B	HOH2190

site_id	CC5
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAP C 400

Chain	Residue
C	GLY13
C	ILE14
C	ALA15
C	SER19
C	ILE20
C	ARG40
C	LYS41
C	SER44
C	ILE65
C	ASP66
C	VAL67
C	SER93
C	ILE94
C	ALA95
C	ILE120
C	THR145
C	THR146
C	TYR147
C	LYS164
C	ALA190
C	GLY191
C	PRO192
C	ILE193
C	THR195
C	SER197
C	JA31257
C	HOH2006
C	HOH2007
C	HOH2008
C	HOH2010
C	HOH2083
C	HOH2168

site_id	CC6
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAP D 400

Chain	Residue
C	JA31258
D	GLY13
D	ILE14
D	ALA15
D	SER19
D	ILE20
D	ARG40
D	LYS41
D	SER44
D	ILE65
D	ASP66
D	VAL67
D	SER93
D	ILE94
D	ALA95
D	ILE120
D	THR145
D	THR146
D	TYR147
D	LYS164
D	ALA190
D	GLY191
D	PRO192
D	ILE193
D	THR195
D	LEU196
D	SER197
D	HOH2005
D	HOH2006
D	HOH2007
D	HOH2008
D	HOH2122

site_id	CC7
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAP E 400

Chain	Residue
A	HOH2095
E	GLY13
E	ILE14
E	ALA15
E	SER19
E	ILE20
E	ARG40
E	LYS41
E	SER44
E	ILE65
E	ASP66
E	VAL67
E	SER93
E	ILE94
E	ALA95
E	ILE120
E	THR145
E	THR146
E	LYS164
E	ALA190
E	GLY191
E	PRO192
E	ILE193
E	THR195
E	SER197
E	JA31257
E	HOH2008
E	HOH2009
E	HOH2010
E	HOH2011

site_id	CC8
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP F 400

Chain	Residue
C	HOH2092
E	JA31258
F	GLY13
F	ILE14
F	ALA15
F	SER19
F	ILE20
F	ARG40
F	LYS41
F	SER44
F	ILE65
F	ASP66
F	VAL67
F	SER93
F	ILE94
F	ALA95
F	ILE120
F	THR145
F	THR146
F	TYR147
F	LYS164
F	ALA190
F	GLY191
F	PRO192
F	ILE193
F	THR195
F	SER197
F	HOH2009
F	HOH2010
F	HOH2011
F	HOH2013

site_id	CC9
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP G 400

Chain	Residue
G	GLY13
G	ILE14
G	ALA15
G	SER19
G	ILE20
G	ARG40
G	LYS41
G	SER44
G	ILE65
G	ASP66
G	VAL67
G	SER93
G	ILE94
G	ALA95
G	ILE120
G	THR145
G	THR146
G	TYR147
G	LYS164
G	ALA190
G	GLY191
G	PRO192
G	ILE193
G	THR195
G	SER197
G	JA31257
G	HOH2004
G	HOH2005
G	HOH2006
G	HOH2008
G	HOH2131

site_id	DC1
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP H 400

Chain	Residue
G	JA31258
H	GLY13
H	ILE14
H	ALA15
H	SER19
H	ILE20
H	ARG40
H	LYS41
H	SER44
H	ILE65
H	ASP66
H	VAL67
H	SER93
H	ILE94
H	ALA95
H	ILE120
H	THR145
H	THR146
H	TYR147
H	LYS164
H	ALA190
H	GLY191
H	PRO192
H	ILE193
H	THR195
H	SER197
H	HOH2005
H	HOH2006
H	HOH2007
H	HOH2008
H	HOH2128

site_id	DC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE JA3 A 1259

Chain	Residue
A	ALA95
A	LEU102
A	TYR147
A	TYR157
A	LYS164
A	SER197
A	ALA198
A	PHE204
A	NAP400

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)