Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4J4T

Crystal Structure of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD A 301

Chain	Residue
A	GLY13
A	ILE91
A	ALA92
A	LEU144
A	THR145
A	TYR146
A	LYS163
A	ALA189
A	GLY190
A	PRO191
A	ILE192
A	LEU15
A	THR194
A	ALA196
A	PHE203
A	1JU302
A	HOH404
A	HOH408
A	HOH436
A	HOH442
A	HOH451
A	HOH459
A	SER19
A	ILE20
A	VAL40
A	CYS62
A	ASP63
A	VAL64
A	SER90

site_id	AC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1JU A 302

Chain	Residue
A	ALA92
A	PHE93
A	ALA94
A	LEU99
A	TYR146
A	PRO154
A	SER155
A	TYR156
A	ALA196
A	PHE203
A	MET206
A	NAD301

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 303

Chain	Residue
A	TYR209
A	TYR251
A	VAL254
A	SER255
A	MET256
D	TYR209
D	SER255

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 304

Chain	Residue
A	GLU150
A	ALA164
A	GLU167
A	ARG171
C	GOL303

site_id	AC5
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD B 301

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	1JU302
B	HOH402
B	HOH426
B	HOH431
B	HOH440
B	HOH442

site_id	AC6
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1JU B 302

Chain	Residue
B	ALA92
B	PHE93
B	ALA94
B	TYR146
B	PRO154
B	SER155
B	TYR156
B	MET159
B	ALA196
B	PHE203
B	MET206
B	NAD301

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL B 304

Chain	Residue
C	TYR209
C	SER255
C	MET256
B	TYR209
B	TYR251
B	VAL254
B	MET256
B	HOH455

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ACT B 305

Chain	Residue
B	ALA149
B	ALA164
B	GLU167
B	ARG171
B	HOH448
D	ACT304

site_id	AC9
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD C 301

Chain	Residue
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	GLY190
C	PRO191
C	ILE192
C	THR194
C	ALA196
C	PHE203
C	1JU302
C	HOH414
C	HOH418
C	HOH423
C	HOH427
C	HOH444
C	HOH445

site_id	BC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 1JU C 302

Chain	Residue
C	ALA92
C	PHE93
C	ALA94
C	TYR146
C	PRO154
C	SER155
C	TYR156
C	ALA196
C	MET206
C	NAD301

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL C 303

Chain	Residue
A	GOL304
C	GLU150
C	ALA164
C	GLU167
C	ARG171

site_id	BC3
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD D 301

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	1JU302
D	HOH414
D	HOH429
D	HOH451
D	HOH458

site_id	BC4
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1JU D 302

Chain	Residue
D	ALA92
D	PHE93
D	ALA94
D	LEU99
D	TYR146
D	PRO154
D	SER155
D	TYR156
D	MET159
D	ALA196
D	PHE203
D	MET206
D	NAD301

site_id	BC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL D 303

Chain	Residue
D	ASN17
D	LYS18

site_id	BC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT D 304

Chain	Residue
B	ACT305
D	ALA149
D	ALA164
D	GLU167
D	ARG171

site_id	BC7
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAD E 301

Chain	Residue
E	GLY13
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	PRO191
E	ILE192
E	THR194
E	LEU195
E	ALA196
E	PHE203
E	1JU302
E	HOH406
E	HOH421
E	HOH426
E	HOH450
E	HOH477
E	HOH493

site_id	BC8
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1JU E 302

Chain	Residue
E	ALA92
E	PHE93
E	ALA94
E	LEU99
E	TYR146
E	PRO154
E	SER155
E	TYR156
E	ALA196
E	PHE203
E	MET206
E	NAD301

site_id	BC9
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD F 301

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	ALA196
F	PHE203
F	1JU302
F	HOH406
F	HOH420
F	HOH426
F	HOH454
F	HOH458
F	HOH480

site_id	CC1
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1JU F 302

Chain	Residue
F	ALA92
F	PHE93
F	ALA94
F	LEU99
F	TYR146
F	PRO154
F	SER155
F	TYR156
F	MET159
F	ALA196
F	PHE203
F	MET206
F	NAD301

site_id	CC2
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD G 301

Chain	Residue
G	GLY13
G	LEU15
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	PHE203
G	1JU302
G	HOH407
G	HOH413
G	HOH414
G	HOH460
G	HOH466

site_id	CC3
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1JU G 302

Chain	Residue
G	ALA92
G	PHE93
G	ALA94
G	LEU99
G	TYR146
G	PRO154
G	SER155
G	TYR156
G	ALA196
G	PHE203
G	MET206
G	NAD301

site_id	CC4
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NAD H 301

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	PRO191
H	ILE192
H	THR194
H	LEU195
H	ALA196
H	1JU302
H	HOH420
H	HOH454

site_id	CC5
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1JU H 302

Chain	Residue
H	ALA92
H	PHE93
H	ALA94
H	LEU99
H	TYR146
H	PRO154
H	TYR156
H	MET159
H	ALA196
H	PHE203
H	MET206
H	NAD301

site_id	CC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA H 303

Chain	Residue
H	SER66

site_id	CC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL H 304

Chain	Residue
F	VAL254
F	SER255
F	MET256
H	TYR209
H	TYR251
H	HIS252
H	VAL254
H	HOH492

site_id	CC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL H 305

Chain	Residue
E	ALA164
H	ALA149
H	ALA164
H	GLU167
H	ARG171

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