7O4T
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme with Coenzyme A bound at the hydratase, thiolase active sites and possible additional binding site (CoA(ECH/HAD))
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 | 0009056 | biological_process | catabolic process |
| 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 | 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 | 0009056 | biological_process | catabolic process |
| 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 | 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 | 14 |
| Details | binding site for residue COA A 801 |
| Chain | Residue |
| A | SER26 |
| A | PRO140 |
| A | GLU141 |
| A | LEU144 |
| A | ARG175 |
| A | GLN308 |
| A | THR27 |
| A | VAL29 |
| A | ALA66 |
| A | GLY68 |
| A | ASP69 |
| A | VAL70 |
| A | LEU114 |
| A | GLY116 |
| site_id | AC2 |
| Number of Residues | 13 |
| Details | binding site for residue COA A 802 |
| Chain | Residue |
| A | VAL142 |
| A | THR143 |
| A | ALA171 |
| A | LEU249 |
| A | GLN252 |
| A | MET258 |
| A | MET299 |
| A | PHE303 |
| A | LYS469 |
| A | PRO471 |
| A | ILE667 |
| A | MET668 |
| A | PRO674 |
| site_id | AC3 |
| Number of Residues | 2 |
| Details | binding site for residue GOL A 803 |
| Chain | Residue |
| A | ASP710 |
| A | ARG711 |
| site_id | AC4 |
| Number of Residues | 1 |
| Details | binding site for residue GOL A 804 |
| Chain | Residue |
| A | GLY230 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | binding site for residue PAP A 805 |
| Chain | Residue |
| A | GLN629 |
| D | TRP244 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 A 806 |
| Chain | Residue |
| A | PRO259 |
| A | GLY293 |
| A | GLN294 |
| A | VAL295 |
| A | HOH936 |
| site_id | AC7 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 807 |
| Chain | Residue |
| A | VAL274 |
| A | ASP275 |
| C | HIS24 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 808 |
| Chain | Residue |
| A | HIS-7 |
| A | HIS-8 |
| A | HIS-6 |
| site_id | AC9 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 809 |
| Chain | Residue |
| A | PRO631 |
| A | LEU632 |
| D | HIS243 |
| site_id | AD1 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 A 810 |
| Chain | Residue |
| A | SER658 |
| A | THR659 |
| site_id | AD2 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 A 811 |
| Chain | Residue |
| A | ARG507 |
| site_id | AD3 |
| Number of Residues | 14 |
| Details | binding site for residue COA B 801 |
| Chain | Residue |
| B | SER26 |
| B | THR27 |
| B | VAL29 |
| B | ALA66 |
| B | GLY68 |
| B | ASP69 |
| B | VAL70 |
| B | LYS71 |
| B | LEU114 |
| B | GLY116 |
| B | GLU141 |
| B | LEU144 |
| B | ARG175 |
| B | GLN308 |
| site_id | AD4 |
| Number of Residues | 3 |
| Details | binding site for residue GOL B 802 |
| Chain | Residue |
| A | HIS-6 |
| B | ASP11 |
| B | ALA12 |
| site_id | AD5 |
| Number of Residues | 8 |
| Details | binding site for residue COA B 803 |
| Chain | Residue |
| B | VAL142 |
| B | ALA171 |
| B | MET258 |
| B | PRO261 |
| B | MET299 |
| B | LYS469 |
| B | ILE667 |
| B | MET668 |
| site_id | AD6 |
| Number of Residues | 4 |
| Details | binding site for residue PAP B 804 |
| Chain | Residue |
| B | GLN629 |
| B | HOH901 |
| B | HOH953 |
| C | TRP244 |
| site_id | AD7 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 B 805 |
| Chain | Residue |
| B | GLY293 |
| B | GLN294 |
| B | VAL295 |
| B | HOH950 |
| site_id | AD8 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 B 806 |
| Chain | Residue |
| B | LEU632 |
| C | HIS243 |
| site_id | AD9 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 B 807 |
| Chain | Residue |
| B | VAL274 |
| B | ASP275 |
| D | HIS24 |
| site_id | AE1 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 B 808 |
| Chain | Residue |
| B | THR692 |
| B | GLY693 |
| B | LYS694 |
| B | ALA695 |
| site_id | AE2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 B 809 |
| Chain | Residue |
| B | HIS-7 |
| B | HIS-6 |
| B | HIS-8 |
| site_id | AE3 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 B 810 |
| Chain | Residue |
| B | SER658 |
| B | THR659 |
| site_id | AE4 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 B 811 |
| Chain | Residue |
| B | PRO220 |
| B | LYS223 |
| site_id | AE5 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 B 812 |
| Chain | Residue |
| B | ARG507 |
| site_id | AE6 |
| Number of Residues | 10 |
| Details | binding site for residue COA C 501 |
| Chain | Residue |
| C | CYS92 |
| C | GLN149 |
| C | ARG210 |
| C | THR213 |
| C | LEU221 |
| C | PHE225 |
| C | GLY254 |
| C | GLY255 |
| C | SER258 |
| C | ALA329 |
| site_id | AE7 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 C 502 |
| Chain | Residue |
| C | SER163 |
| C | ARG164 |
| C | ASN249 |
| site_id | AE8 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 C 503 |
| Chain | Residue |
| C | ASN380 |
| C | ARG382 |
| C | ARG402 |
| site_id | AE9 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 C 504 |
| Chain | Residue |
| C | ARG195 |
| C | LEU201 |
| site_id | AF1 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 C 505 |
| Chain | Residue |
| C | ARG195 |
| site_id | AF2 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 C 506 |
| Chain | Residue |
| C | THR317 |
| C | VAL318 |
| C | HOH615 |
| C | HOH616 |
| site_id | AF3 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 C 507 |
| Chain | Residue |
| C | THR317 |
| C | ASP319 |
| C | ARG382 |
| C | HOH615 |
| site_id | AF4 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 C 508 |
| Chain | Residue |
| C | TYR186 |
| C | ARG378 |
| site_id | AF5 |
| Number of Residues | 13 |
| Details | binding site for residue COA D 501 |
| Chain | Residue |
| D | LYS19 |
| D | CYS92 |
| D | MET127 |
| D | GLN149 |
| D | ARG210 |
| D | THR213 |
| D | LEU218 |
| D | LEU221 |
| D | PHE225 |
| D | GLY254 |
| D | GLY255 |
| D | SER258 |
| D | ALA329 |
| site_id | AF6 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 D 502 |
| Chain | Residue |
| D | SER163 |
| D | ARG164 |
| D | ASN249 |
| site_id | AF7 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 D 503 |
| Chain | Residue |
| D | ARG382 |
| D | ARG382 |
| site_id | AF8 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 D 504 |
| Chain | Residue |
| D | ARG382 |
| D | ARG383 |
| D | ARG402 |
| site_id | AF9 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 D 505 |
| Chain | Residue |
| D | ARG195 |
| D | LEU201 |
| site_id | AG1 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 D 506 |
| Chain | Residue |
| D | PRO193 |
| D | ARG195 |
| site_id | AG2 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 D 507 |
| Chain | Residue |
| D | ARG378 |
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 |
| C | LYS189 | |
| D | LYS189 |
