Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3UIC

Crystal Structure of FabI, an Enoyl Reductase from F. tularensis, in complex with a Novel and Potent Inhibitor

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
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
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
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
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
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
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
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
I	0000166	molecular_function	nucleotide binding
I	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
I	0006633	biological_process	fatty acid biosynthetic process
I	0016491	molecular_function	oxidoreductase activity
J	0000166	molecular_function	nucleotide binding
J	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
J	0006633	biological_process	fatty acid biosynthetic process
J	0016491	molecular_function	oxidoreductase activity
K	0000166	molecular_function	nucleotide binding
K	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
K	0006633	biological_process	fatty acid biosynthetic process
K	0016491	molecular_function	oxidoreductase activity
L	0000166	molecular_function	nucleotide binding
L	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
L	0006633	biological_process	fatty acid biosynthetic process
L	0016491	molecular_function	oxidoreductase activity
M	0000166	molecular_function	nucleotide binding
M	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
M	0006633	biological_process	fatty acid biosynthetic process
M	0016491	molecular_function	oxidoreductase activity
N	0000166	molecular_function	nucleotide binding
N	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
N	0006633	biological_process	fatty acid biosynthetic process
N	0016491	molecular_function	oxidoreductase activity
O	0000166	molecular_function	nucleotide binding
O	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
O	0006633	biological_process	fatty acid biosynthetic process
O	0016491	molecular_function	oxidoreductase activity
P	0000166	molecular_function	nucleotide binding
P	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
P	0006633	biological_process	fatty acid biosynthetic process
P	0016491	molecular_function	oxidoreductase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD A 261

Chain	Residue
A	GLY13
A	SER90
A	ILE91
A	ALA92
A	PHE93
A	LEU144
A	THR145
A	TYR146
A	LYS163
A	ALA189
A	PRO191
A	LEU14
A	ILE192
A	THR194
A	ALA196
A	09T262
A	HOH265
A	HOH277
A	HOH492
A	HOH539
A	HOH879
A	LEU15
A	SER19
A	ILE20
A	VAL40
A	CYS62
A	ASP63
A	VAL64

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 09T A 262

Chain	Residue
A	LEU99
A	TYR146
A	PRO154
A	SER155
A	TYR156
A	ALA196
A	ILE200
A	MET206
A	NAD261

site_id	AC3
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD B 261

Chain	Residue
B	GLY13
B	LEU15
B	SER19
B	ILE20
B	VAL40
B	CYS62
B	ASP63
B	VAL64
B	SER90
B	ILE91
B	ALA92
B	LEU144
B	THR145
B	TYR146
B	LYS163
B	ALA189
B	GLY190
B	PRO191
B	ILE192
B	THR194
B	LEU195
B	ALA196
B	PHE203
B	09T262
B	HOH266
B	HOH267
B	HOH652
B	HOH722

site_id	AC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 09T B 262

Chain	Residue
B	LEU99
B	TYR146
B	TYR156
B	ALA196
B	ILE200
B	PHE203
B	MET206
B	NAD261
D	MET256

site_id	AC5
Number of Residues	26
Details	BINDING SITE FOR RESIDUE NAD C 261

Chain	Residue
C	HOH618
C	GLY13
C	LEU15
C	SER19
C	ILE20
C	VAL40
C	CYS62
C	ASP63
C	VAL64
C	SER90
C	ILE91
C	ALA92
C	LEU144
C	THR145
C	TYR146
C	LYS163
C	ALA189
C	PRO191
C	ILE192
C	THR194
C	ALA196
C	09T262
C	HOH268
C	HOH276
C	HOH284
C	HOH290

site_id	AC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 09T C 262

Chain	Residue
C	PHE93
C	TYR146
C	TYR156
C	ALA196
C	ILE200
C	PHE203
C	MET206
C	NAD261

site_id	AC7
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD D 261

Chain	Residue
D	GLY13
D	LEU15
D	SER19
D	ILE20
D	VAL40
D	CYS62
D	ASP63
D	VAL64
D	SER90
D	ILE91
D	ALA92
D	LEU144
D	THR145
D	TYR146
D	LYS163
D	ALA189
D	GLY190
D	PRO191
D	ILE192
D	THR194
D	ALA196
D	PHE203
D	09T262
D	HOH283
D	HOH286
D	HOH350
D	HOH565
D	HOH641

site_id	AC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 09T D 262

Chain	Residue
B	MET256
D	PHE93
D	ALA94
D	LEU99
D	TYR146
D	TYR156
D	MET159
D	ALA196
D	PHE203
D	MET206
D	NAD261

site_id	AC9
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NAD E 261

Chain	Residue
E	GLY13
E	LEU14
E	LEU15
E	SER19
E	ILE20
E	VAL40
E	CYS62
E	ASP63
E	VAL64
E	SER90
E	ILE91
E	ALA92
E	LEU144
E	THR145
E	TYR146
E	LYS163
E	ALA189
E	GLY190
E	ILE192
E	THR194
E	ALA196
E	09T262
E	HOH546
E	HOH667

site_id	BC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 09T E 262

Chain	Residue
E	LEU99
E	TYR146
E	PRO154
E	SER155
E	TYR156
E	ALA196
E	ILE200
E	PHE203
E	MET206
E	NAD261

site_id	BC2
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD F 261

Chain	Residue
F	GLY13
F	LEU15
F	SER19
F	ILE20
F	VAL40
F	CYS62
F	ASP63
F	VAL64
F	SER90
F	ILE91
F	ALA92
F	LEU144
F	THR145
F	TYR146
F	LYS163
F	ALA189
F	GLY190
F	PRO191
F	ILE192
F	THR194
F	LEU195
F	ALA196
F	09T262
F	HOH450
F	HOH623
F	HOH665
F	HOH867

site_id	BC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 09T F 262

Chain	Residue
F	TYR146
F	TYR156
F	ALA196
F	ILE200
F	PHE203
F	MET206
F	NAD261

site_id	BC4
Number of Residues	22
Details	BINDING SITE FOR RESIDUE NAD G 261

Chain	Residue
G	GLY13
G	SER19
G	ILE20
G	VAL40
G	CYS62
G	ASP63
G	VAL64
G	SER90
G	ILE91
G	ALA92
G	LEU144
G	THR145
G	TYR146
G	LYS163
G	ALA189
G	GLY190
G	PRO191
G	ILE192
G	THR194
G	ALA196
G	09T262
G	HOH731

site_id	BC5
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 09T G 262

Chain	Residue
E	MET256
G	LEU99
G	TYR146
G	PRO154
G	SER155
G	TYR156
G	ALA196
G	ILE200
G	PHE203
G	NAD261

site_id	BC6
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NAD H 261

Chain	Residue
H	GLY13
H	LEU15
H	SER19
H	ILE20
H	VAL40
H	CYS62
H	ASP63
H	VAL64
H	SER90
H	ILE91
H	ALA92
H	LEU144
H	THR145
H	TYR146
H	LYS163
H	ALA189
H	GLY190
H	PRO191
H	ILE192
H	THR194
H	ALA196
H	PHE203
H	09T262
H	HOH624
H	HOH830

site_id	BC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 09T H 262

Chain	Residue
F	MET256
H	PHE93
H	TYR146
H	SER155
H	TYR156
H	ALA196
H	ILE200
H	PHE203
H	MET206
H	NAD261

site_id	BC8
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD I 261

Chain	Residue
I	GLY13
I	LEU15
I	SER19
I	ILE20
I	VAL40
I	CYS62
I	ASP63
I	VAL64
I	SER90
I	ILE91
I	ALA92
I	LEU144
I	THR145
I	TYR146
I	LYS163
I	ALA189
I	PRO191
I	ILE192
I	THR194
I	ALA196
I	09T262
I	HOH266
I	HOH270
I	HOH272
I	HOH279
I	HOH283
I	HOH297

site_id	BC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 09T I 262

Chain	Residue
I	PHE93
I	TYR146
I	TYR156
I	ALA196
I	PHE203
I	NAD261
K	MET256

site_id	CC1
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NAD J 261

Chain	Residue
J	GLY13
J	LEU15
J	SER19
J	ILE20
J	VAL40
J	CYS62
J	ASP63
J	VAL64
J	SER90
J	ILE91
J	ALA92
J	LEU144
J	THR145
J	TYR146
J	LYS163
J	ALA189
J	GLY190
J	PRO191
J	ILE192
J	THR194
J	ALA196
J	09T262
J	HOH286
J	HOH289
J	HOH353

site_id	CC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 09T J 262

Chain	Residue
J	ALA92
J	PHE93
J	ALA94
J	LEU99
J	TYR146
J	TYR156
J	MET159
J	ALA196
J	PHE203
J	MET206
J	NAD261
L	MET256

site_id	CC3
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NAD K 261

Chain	Residue
K	GLY13
K	LEU14
K	LEU15
K	SER19
K	ILE20
K	VAL40
K	CYS62
K	ASP63
K	VAL64
K	SER90
K	ILE91
K	ALA92
K	LEU144
K	THR145
K	TYR146
K	LYS163
K	ALA189
K	PRO191
K	ILE192
K	THR194
K	ALA196
K	09T262
K	HOH266
K	HOH370

site_id	CC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 09T K 262

Chain	Residue
K	LEU99
K	TYR146
K	PRO154
K	TYR156
K	ALA196
K	ILE200
K	MET206
K	NAD261

site_id	CC5
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAD L 261

Chain	Residue
L	GLY13
L	LEU15
L	SER19
L	ILE20
L	VAL40
L	CYS62
L	ASP63
L	VAL64
L	SER90
L	ILE91
L	ALA92
L	LEU144
L	THR145
L	TYR146
L	LYS163
L	ALA189
L	GLY190
L	PRO191
L	ILE192
L	THR194
L	LEU195
L	ALA196
L	PHE203
L	09T262
L	HOH265
L	HOH283
L	HOH426
L	HOH681
L	HOH718
L	HOH753
L	HOH835

site_id	CC6
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 09T L 262

Chain	Residue
L	PHE93
L	LEU99
L	TYR146
L	PRO154
L	TYR156
L	ALA196
L	ILE200
L	PHE203
L	MET206
L	NAD261

site_id	CC7
Number of Residues	23
Details	BINDING SITE FOR RESIDUE NAD M 261

Chain	Residue
M	GLY13
M	LEU15
M	SER19
M	ILE20
M	VAL40
M	CYS62
M	ASP63
M	VAL64
M	SER90
M	ILE91
M	ALA92
M	LEU144
M	THR145
M	TYR146
M	LYS163
M	ALA189
M	ILE192
M	THR194
M	ALA196
M	PHE203
M	09T262
M	HOH563
M	HOH757

site_id	CC8
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 09T M 262

Chain	Residue
M	PHE93
M	ALA94
M	LEU99
M	TYR146
M	SER155
M	TYR156
M	MET159
M	ALA196
M	ILE200
M	PHE203
M	MET206
M	NAD261
O	MET256

site_id	CC9
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NAD N 261

Chain	Residue
N	GLY13
N	LEU15
N	SER19
N	ILE20
N	VAL40
N	CYS62
N	ASP63
N	VAL64
N	SER90
N	ILE91
N	ALA92
N	LEU144
N	THR145
N	TYR146
N	LYS163
N	ALA189
N	GLY190
N	PRO191
N	ILE192
N	THR194
N	ALA196
N	09T262
N	HOH423
N	HOH878

site_id	DC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 09T N 262

Chain	Residue
N	PHE93
N	TYR146
N	TYR156
N	ALA196
N	ILE200
N	PHE203
N	MET206
N	NAD261
P	MET256

site_id	DC2
Number of Residues	26
Details	BINDING SITE FOR RESIDUE NAD O 261

Chain	Residue
O	GLY13
O	LEU14
O	LEU15
O	SER19
O	ILE20
O	VAL40
O	CYS62
O	ASP63
O	VAL64
O	SER90
O	ILE91
O	ALA92
O	LEU144
O	THR145
O	TYR146
O	LYS163
O	ALA189
O	PRO191
O	ILE192
O	THR194
O	ALA196
O	PHE203
O	09T262
O	HOH409
O	HOH802
O	HOH866

site_id	DC3
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 09T O 262

Chain	Residue
O	ALA94
O	LEU99
O	TYR146
O	PRO154
O	TYR156
O	ALA196
O	ILE200
O	PHE203
O	MET206
O	NAD261

site_id	DC4
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD P 261

Chain	Residue
P	GLY13
P	LEU15
P	SER19
P	ILE20
P	VAL40
P	CYS62
P	ASP63
P	VAL64
P	SER90
P	ILE91
P	ALA92
P	LEU144
P	THR145
P	TYR146
P	LYS163
P	ALA189
P	GLY190
P	PRO191
P	ILE192
P	THR194
P	LEU195
P	ALA196
P	09T262
P	HOH367
P	HOH643
P	HOH703
P	HOH785

site_id	DC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 09T P 262

Chain	Residue
P	TYR146
P	TYR156
P	ALA196
P	ILE200
P	PHE203
P	MET206
P	NAD261
P	HOH487

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