Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4J3F

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	8
Details	BINDING SITE FOR RESIDUE 1JT A 301

Chain	Residue
A	ALA94
A	LEU99
A	TYR146
A	PRO154
A	TYR156
A	ALA196
A	MET206
A	NAD302

site_id	AC2
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD A 302

Chain	Residue
A	LEU15
A	SER19
A	ILE20
A	VAL40
A	CYS62
A	ASP63
A	VAL64
A	SER90
A	ILE91
A	ALA92
A	LEU144
A	THR145
A	TYR146
A	LYS163
A	ALA189
A	GLY190
A	PRO191
A	ILE192
A	THR194
A	LEU195
A	ALA196
A	1JT301
A	HOH402
A	HOH404
A	HOH412
A	HOH453
A	HOH483
A	HOH539
A	GLY13

site_id	AC3
Number of Residues	10
Details	BINDING SITE FOR RESIDUE GOL A 303

Chain	Residue
A	TYR209
A	TYR251
A	SER255
A	MET256
A	HOH446
A	HOH499
A	HOH509
A	HOH549
D	SER255
D	MET256

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT A 304

Chain	Residue
A	ARG96
A	HOH460
A	HOH572

site_id	AC5
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA A 305

Chain	Residue
D	LYS44

site_id	AC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1JT B 301

Chain	Residue
B	ALA94
B	LEU99
B	TYR146
B	PRO154
B	TYR156
B	ALA196
B	MET206
B	NAD302

site_id	AC7
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD B 302

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	ALA196
B	1JT301
B	HOH408
B	HOH412
B	HOH414
B	HOH419
B	HOH469
B	HOH514
B	HOH515

site_id	AC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE GOL B 303

Chain	Residue
B	TYR209
B	TYR251
B	VAL254
B	SER255
B	MET256
B	HOH447
B	HOH468
B	HOH499
C	SER255
C	MET256
C	HOH512

site_id	AC9
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL B 304

Chain	Residue
B	GLY190
B	PRO191
B	ASN210
B	SER214
B	LYS218
B	ASN219
B	VAL220
B	ASP248

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL B 305

Chain	Residue
B	ALA164
B	GLU167
B	ARG171

site_id	BC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT B 306

Chain	Residue
B	ARG96
B	HOH543
B	HOH545

site_id	BC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 1JT C 301

Chain	Residue
B	MET256
C	ALA94
C	TYR146
C	PRO154
C	TYR156
C	ALA196
C	ILE200
C	MET206
C	NAD302

site_id	BC4
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAD C 302

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	1JT301
C	HOH404
C	HOH407
C	HOH413
C	HOH493
C	HOH500
C	HOH526
C	HOH559
C	HOH560

site_id	BC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT C 303

Chain	Residue
C	ARG96
C	HOH555
C	HOH556

site_id	BC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA C 304

Chain	Residue
C	SER66

site_id	BC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 1JT D 301

Chain	Residue
A	MET256
D	ALA94
D	LEU99
D	TYR146
D	PRO154
D	TYR156
D	ALA196
D	MET206
D	NAD302

site_id	BC8
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAD D 302

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	LEU195
D	ALA196
D	1JT301
D	HOH406
D	HOH407
D	HOH409
D	HOH438
D	HOH492
D	HOH498
D	HOH528
D	HOH540

site_id	BC9
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 1JT E 301

Chain	Residue
E	ALA94
E	LEU99
E	TYR146
E	PRO154
E	TYR156
E	ALA196
E	MET206
E	NAD302
G	MET256

site_id	CC1
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD E 302

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	1JT301
E	HOH404
E	HOH409
E	HOH412
E	HOH502
E	HOH525
E	HOH537

site_id	CC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE GOL E 303

Chain	Residue
E	TYR209
E	TYR251
E	SER255
E	MET256
E	HOH437
E	HOH540
E	HOH578
G	SER255
G	MET256
G	HOH525

site_id	CC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT E 304

Chain	Residue
E	PRO95
E	ARG96
E	HOH569
E	HOH570

site_id	CC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1JT F 301

Chain	Residue
F	ALA94
F	TYR146
F	PRO154
F	TYR156
F	ALA196
F	PHE203
F	MET206
F	NAD302

site_id	CC5
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD F 302

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	1JT301
F	HOH405
F	HOH408
F	HOH409
F	HOH426
F	HOH492

site_id	CC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE GOL F 303

Chain	Residue
F	SER255
F	MET256
F	HOH450
F	HOH463
F	HOH480
F	HOH495
H	TYR209
H	TYR251
H	VAL254
H	SER255
H	MET256

site_id	CC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT F 304

Chain	Residue
F	ARG96
F	HOH524
F	HOH557

site_id	CC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE NA F 305

Chain	Residue
F	SER66
F	ASP67
F	GLN68

site_id	CC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE 1JT G 301

Chain	Residue
G	TYR146
G	PRO154
G	TYR156
G	ALA196
G	MET206
G	NAD302

site_id	DC1
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAD G 302

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	LEU195
G	ALA196
G	1JT301
G	HOH401
G	HOH404
G	HOH407
G	HOH450
G	HOH506
G	HOH509
G	HOH538

site_id	DC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT G 303

Chain	Residue
G	ARG96
G	HOH535
G	HOH574

site_id	DC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE NA G 304

Chain	Residue
E	LYS44
G	ASN55

site_id	DC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1JT H 301

Chain	Residue
H	ALA94
H	TYR146
H	PRO154
H	TYR156
H	ALA196
H	PHE203
H	MET206
H	NAD302

site_id	DC5
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD H 302

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	1JT301
H	HOH412
H	HOH413
H	HOH427
H	HOH455
H	HOH484
H	HOH507
H	HOH540

site_id	DC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE ACT H 303

Chain	Residue
H	PRO95
H	ARG96

site_id	DC7
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA H 304

Chain	Residue
H	SER66

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