Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4ALI

Crystal structure of S. aureus FabI in complex with NADP and triclosan (P1)

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	0042802	molecular_function	identical protein binding
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	0042802	molecular_function	identical protein binding
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	0042802	molecular_function	identical protein binding
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	0042802	molecular_function	identical protein binding
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	0042802	molecular_function	identical protein binding
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	0042802	molecular_function	identical protein binding
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	0042802	molecular_function	identical protein binding
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	0042802	molecular_function	identical protein binding
H	0141148	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADPH) activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP A 1257

Chain	Residue
A	GLY13
A	ASP66
A	VAL67
A	SER93
A	ILE94
A	ALA95
A	ILE120
A	THR145
A	THR146
A	LYS164
A	ALA190
A	ILE14
A	GLY191
A	PRO192
A	ILE193
A	THR195
A	SER197
A	TCL1258
A	HOH2012
A	HOH2013
A	HOH2014
A	HOH2016
A	ALA15
A	HOH2202
E	GLU100
A	SER19
A	ILE20
A	ARG40
A	LYS41
A	SER44
A	ILE65

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE TCL A 1258

Chain	Residue
A	ALA95
A	ALA97
A	LEU102
A	TYR147
A	TYR157
A	MET160
A	SER197
A	ALA198
A	VAL201
A	NAP1257

site_id	AC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GLU A 1259

Chain	Residue
A	ARG103
A	ALA198
A	LYS199
A	VAL201
A	GLY202
A	GLY203
A	PHE204
E	LYS199

site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE TCL B 1257

Chain	Residue
B	ALA95
B	ALA97
B	LEU102
B	TYR147
B	TYR157
B	MET160
B	SER197
B	NAP1258

site_id	AC5
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP B 1258

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	TCL1257
B	HOH2014
B	HOH2015
B	HOH2016
B	HOH2017
G	GLU100

site_id	AC6
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP C 1257

Chain	Residue
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	TCL1258
C	HOH2008
C	HOH2009
C	HOH2010
C	HOH2012
F	GLU100
C	GLY13
C	ILE14
C	ALA15
C	SER19
C	ILE20
C	ARG40
C	LYS41
C	SER44
C	ILE65
C	ASP66
C	VAL67

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TCL C 1258

Chain	Residue
C	ALA97
C	LEU102
C	TYR147
C	TYR157
C	MET160
C	SER197
C	ALA198
C	PHE204
C	NAP1257

site_id	AC8
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAP D 1257

Chain	Residue
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	THR145
D	THR146
D	TYR147
D	LYS164
D	ALA190
D	GLY191
D	PRO192
D	ILE193
D	THR195
D	SER197
D	TCL1258
D	HOH2009
D	HOH2010
D	HOH2011
D	HOH2012
D	HOH2028

site_id	AC9
Number of Residues	8
Details	BINDING SITE FOR RESIDUE TCL D 1258

Chain	Residue
D	ALA95
D	ALA97
D	LEU102
D	TYR147
D	TYR157
D	SER197
D	VAL201
D	NAP1257

site_id	BC1
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP E 1257

Chain	Residue
A	GLU100
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	TYR147
E	LYS164
E	ALA190
E	GLY191
E	PRO192
E	ILE193
E	THR195
E	SER197
E	TCL1258
E	HOH2003
E	HOH2004
E	HOH2005
E	HOH2007

site_id	BC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE TCL E 1258

Chain	Residue
E	ALA95
E	ALA97
E	LEU102
E	TYR147
E	TYR157
E	SER197
E	ALA198
E	NAP1257

site_id	BC3
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP F 1257

Chain	Residue
C	GLU100
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	TCL1258
F	HOH2015
F	HOH2016
F	HOH2017
F	HOH2019

site_id	BC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE TCL F 1258

Chain	Residue
F	ALA95
F	ALA97
F	LEU102
F	TYR147
F	TYR157
F	MET160
F	SER197
F	NAP1257

site_id	BC5
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP G 1257

Chain	Residue
B	GLU100
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	LYS164
G	ALA190
G	GLY191
G	PRO192
G	ILE193
G	THR195
G	LEU196
G	SER197
G	TCL1258
G	HOH2011
G	HOH2012
G	HOH2013
G	HOH2015

site_id	BC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TCL G 1258

Chain	Residue
G	ALA95
G	ALA97
G	LEU102
G	TYR147
G	TYR157
G	MET160
G	SER197
G	ALA198
G	NAP1257

site_id	BC7
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP H 1257

Chain	Residue
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	TCL1258
H	HOH2012
H	HOH2013
H	HOH2014
H	HOH2015
H	HOH2114

site_id	BC8
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TCL H 1258

Chain	Residue
H	ALA95
H	ALA97
H	LEU102
H	TYR147
H	TYR157
H	MET160
H	SER197
H	VAL201
H	NAP1257

site_id	BC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GLU B 1259

Chain	Residue
B	ARG103
B	ALA198
B	LYS199
B	VAL201
B	GLY203
B	PHE204
G	LYS199

site_id	CC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GLU C 1259

Chain	Residue
C	ARG103
C	ALA198
C	LYS199
C	VAL201
C	GLY203
C	PHE204
C	HOH2126
F	LYS199
F	HOH2142

site_id	CC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GLU E 1259

Chain	Residue
A	LYS199
E	ARG103
E	ALA198
E	LYS199
E	VAL201
E	GLY203
E	PHE204

site_id	CC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GLU F 1259

Chain	Residue
C	LYS199
F	ARG103
F	ALA198
F	LYS199
F	VAL201
F	GLY203
F	PHE204
F	HOH2141

site_id	CC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GLU E 1260

Chain	Residue
E	ASP88
E	GLY140
E	ASN182
E	ARG184
E	LEU234

site_id	CC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GLU G 1259

Chain	Residue
B	LYS199
G	ARG103
G	ALA198
G	LYS199
G	VAL201
G	GLY203
G	PHE204
G	HOH2143

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