Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4B3J

Crystal structure of Mycobacterium tuberculosis fatty acid beta- oxidation complex with CoenzymeA bound at the hydratase and thiolase active sites

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0003857	molecular_function	3-hydroxyacyl-CoA dehydrogenase activity
A	0004300	molecular_function	enoyl-CoA hydratase activity
A	0005829	cellular_component	cytosol
A	0005886	cellular_component	plasma membrane
A	0006631	biological_process	fatty acid metabolic process
A	0006635	biological_process	fatty acid beta-oxidation
A	0009274	cellular_component	peptidoglycan-based cell wall
A	0016042	biological_process	lipid catabolic process
A	0016491	molecular_function	oxidoreductase activity
A	0016509	molecular_function	long-chain-3-hydroxyacyl-CoA dehydrogenase activity
A	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
A	0016829	molecular_function	lyase activity
A	0044248	biological_process	cellular catabolic process
A	0070403	molecular_function	NAD+ binding
B	0000166	molecular_function	nucleotide binding
B	0003857	molecular_function	3-hydroxyacyl-CoA dehydrogenase activity
B	0004300	molecular_function	enoyl-CoA hydratase activity
B	0005829	cellular_component	cytosol
B	0005886	cellular_component	plasma membrane
B	0006631	biological_process	fatty acid metabolic process
B	0006635	biological_process	fatty acid beta-oxidation
B	0009274	cellular_component	peptidoglycan-based cell wall
B	0016042	biological_process	lipid catabolic process
B	0016491	molecular_function	oxidoreductase activity
B	0016509	molecular_function	long-chain-3-hydroxyacyl-CoA dehydrogenase activity
B	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
B	0016829	molecular_function	lyase activity
B	0044248	biological_process	cellular catabolic process
B	0070403	molecular_function	NAD+ binding
C	0005886	cellular_component	plasma membrane
C	0009274	cellular_component	peptidoglycan-based cell wall
C	0016746	molecular_function	acyltransferase activity
C	0016747	molecular_function	acyltransferase activity, transferring groups other than amino-acyl groups
D	0005886	cellular_component	plasma membrane
D	0009274	cellular_component	peptidoglycan-based cell wall
D	0016746	molecular_function	acyltransferase activity
D	0016747	molecular_function	acyltransferase activity, transferring groups other than amino-acyl groups

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 C 1404

Chain	Residue
C	THR317
C	ASP319
C	ARG382
C	HOH2170
C	HOH2174
C	HOH2175

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1721

Chain	Residue
A	VAL295
A	HOH2133
A	HOH2240
A	PRO259
A	GLY293
A	GLN294

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 1721

Chain	Residue
B	GLY293
B	GLN294
B	VAL295
B	HOH2152

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1722

Chain	Residue
A	VAL274
A	ASP275
C	HIS24

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 1722

Chain	Residue
B	GLN273
B	VAL274
B	ASP275
D	HIS24

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 C 1405

Chain	Residue
C	SER163
C	ARG164
C	ASN249

site_id	AC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 D 1404

Chain	Residue
D	ARG382
D	ARG383
D	ARG402

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1723

Chain	Residue
A	HIS-8
A	HIS-7
A	HIS-6

site_id	AC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 D 1405

Chain	Residue
D	ARG195
D	LEU201
D	HOH2074

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 B 1723

Chain	Residue
B	LEU632
B	HOH2255
C	HIS243

site_id	BC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 C 1406

Chain	Residue
C	ARG195
C	LEU201

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 1407

Chain	Residue
C	PRO193
C	ARG195
C	HOH2102
C	HOH2176

site_id	BC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 D 1406

Chain	Residue
D	PRO193
D	ARG195
D	HOH2067

site_id	BC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1724

Chain	Residue
A	ARG598
A	GLY610
A	LYS611
A	ARG612

site_id	BC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 B 1724

Chain	Residue
B	ARG327
B	LYS403
B	HOH2178

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 D 1407

Chain	Residue
D	SER163
D	ARG164
D	ASN249
D	HOH2054

site_id	BC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 B 1725

Chain	Residue
B	ARG598
B	ARG612

site_id	BC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B 1726

Chain	Residue
A	LYS365
A	ILE393
A	PRO395
B	LYS600
B	HOH2283
B	HOH2284

site_id	CC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 1408

Chain	Residue
C	HIS43
C	PRO44
C	ASP45
C	LEU46

site_id	CC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1725

Chain	Residue
A	PRO631
A	LEU632
A	HOH2228
D	HIS243

site_id	CC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 B 1727

Chain	Residue
B	GLY693
B	LYS694
B	ALA695

site_id	CC4
Number of Residues	1
Details	BINDING SITE FOR RESIDUE SO4 A 1726

Chain	Residue
A	ARG327

site_id	CC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 B 1728

Chain	Residue
B	THR657
B	SER658
B	THR659

site_id	CC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 1409

Chain	Residue
C	ARG173
C	LYS177
C	ASP345
C	GLU346

site_id	CC7
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 C 1410

Chain	Residue
C	ARG382
C	ARG402

site_id	CC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 D 1408

Chain	Residue
D	ARG382
D	ARG382

site_id	CC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL B 1729

Chain	Residue
B	MET73
B	GLU119
B	GLU141
B	GLY150
B	PHE287
B	COA1730

site_id	DC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL A 1727

Chain	Residue
A	ILE563
A	GOL1729

site_id	DC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 1728

Chain	Residue
A	GLU119
A	GLU141
A	GLY149
A	GOL1730
A	GLY68
A	MET73

site_id	DC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL C 1411

Chain	Residue
C	LEU39
C	HIS43
C	LEU46
C	GLU48
C	ILE51
C	MET79

site_id	DC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 1729

Chain	Residue
A	HIS462
A	SER512
A	ILE515
A	GOL1727
A	HOH2237

site_id	DC5
Number of Residues	10
Details	BINDING SITE FOR RESIDUE GOL A 1730

Chain	Residue
A	GLY67
A	GLY68
A	LEU114
A	GLY115
A	GLY116
A	PRO140
A	GLU141
A	LEU144
A	GOL1728
A	COA1731

site_id	DC6
Number of Residues	19
Details	BINDING SITE FOR RESIDUE COA C 1412

Chain	Residue
C	CYS92
C	MET127
C	GLN149
C	ARG210
C	THR213
C	LEU218
C	LEU221
C	PHE225
C	GLY254
C	SER257
C	SER258
C	ILE260
C	PHE330
C	HIS359
C	LEU361
C	HOH2076
C	HOH2077
C	HOH2118
C	HOH2121

site_id	DC7
Number of Residues	18
Details	BINDING SITE FOR RESIDUE COA D 1409

Chain	Residue
D	LYS19
D	CYS92
D	MET127
D	GLN149
D	ARG210
D	THR213
D	LEU218
D	LEU221
D	GLY254
D	GLY255
D	SER258
D	ILE260
D	LEU361
D	HOH2058
D	HOH2084
D	HOH2086
D	HOH2092
D	HOH2124

site_id	DC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE COA A 1731

Chain	Residue
A	SER26
A	THR27
A	VAL29
A	ALA66
A	GLY68
A	VAL70
A	PRO140
A	ARG175
A	PHE304
A	GLN308
A	GOL1730

site_id	DC9
Number of Residues	15
Details	BINDING SITE FOR RESIDUE COA B 1730

Chain	Residue
B	SER26
B	THR27
B	VAL29
B	ALA66
B	GLY67
B	GLY68
B	LYS71
B	LEU114
B	GLY115
B	ARG175
B	PHE304
B	GLN308
B	GOL1729
B	HOH2040
B	HOH2071

site_id	EC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ADP D 1410

Chain	Residue
A	GLN629
A	HOH2203
D	TRP244
D	HOH2125

site_id	EC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ADP C 1413

Chain	Residue
B	GLN629
B	HOH2240
B	HOH2242
C	TRP244
C	HOH2177

site_id	EC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL D 1411

Chain	Residue
D	LEU39
D	ARG40
D	HIS43
D	LEU46
D	GLU48
D	MET268

Functional Information from PROSITE/UniProt

site_id	PS00098
Number of Residues	19
Details	THIOLASE_1 Thiolases acyl-enzyme intermediate signature. LNRfCASGLeAVntaaqkV

Chain	Residue	Details
C	LEU88-VAL106

site_id	PS00099
Number of Residues	14
Details	THIOLASE_3 Thiolases active site. ALITLCIGgGmGvA

Chain	Residue	Details
C	ALA384-ALA397

site_id	PS00737
Number of Residues	17
Details	THIOLASE_2 Thiolases signature 2. NvnGGaIAmGHPlGaTG

Chain	Residue	Details
C	ASN349-GLY365

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: Acyl-thioester intermediate => ECO:0000250

Chain	Residue	Details
C	CYS92
D	CYS92

site_id	SWS_FT_FI2
Number of Residues	4
Details	ACT_SITE: Proton acceptor => ECO:0000255\|PROSITE-ProRule:PRU10020

Chain	Residue	Details
C	HIS359
C	CYS389
D	HIS359
D	CYS389

site_id	SWS_FT_FI3
Number of Residues	4
Details	CROSSLNK: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup) => ECO:0000269\|PubMed:20066036

Chain	Residue	Details
D	LYS189
C	LYS189

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