4B3I
Crystal structure of Mycobacterium tuberculosis fatty acid beta- oxidation complex with CoenzymeA bound at the hydratase 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 | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1721 |
| Chain | Residue |
| A | GLY293 |
| A | GLN294 |
| A | VAL295 |
| A | HOH2128 |
| A | HOH2131 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1722 |
| Chain | Residue |
| A | VAL274 |
| A | ASP275 |
| A | HOH2116 |
| C | HIS24 |
| site_id | AC3 |
| 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 | AC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1724 |
| Chain | Residue |
| A | ARG598 |
| A | ARG612 |
| site_id | AC5 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1725 |
| Chain | Residue |
| A | ARG327 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1726 |
| Chain | Residue |
| A | ASN31 |
| A | GLU32 |
| A | ASP69 |
| A | THR72 |
| A | HOH2013 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1727 |
| Chain | Residue |
| A | ARG702 |
| A | LEU719 |
| A | SER720 |
| A | HOH2231 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE GOL A 1728 |
| Chain | Residue |
| A | ASP710 |
| A | ARG711 |
| A | HOH2233 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL A 1729 |
| Chain | Residue |
| A | MET30 |
| A | GLY68 |
| A | ASP69 |
| A | HOH2235 |
| site_id | BC1 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE COA A 1730 |
| Chain | Residue |
| A | SER26 |
| A | THR27 |
| A | VAL29 |
| A | ALA66 |
| A | GLY68 |
| A | ASP69 |
| A | VAL70 |
| A | LYS71 |
| A | PRO140 |
| A | ARG175 |
| A | PHE304 |
| A | GLN308 |
| site_id | BC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE ADP A 1731 |
| Chain | Residue |
| A | GLN629 |
| A | PRO630 |
| A | PRO631 |
| A | LEU632 |
| A | GLN633 |
| D | HIS243 |
| D | TRP244 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1721 |
| Chain | Residue |
| B | GLY293 |
| B | GLN294 |
| B | VAL295 |
| B | HOH2148 |
| site_id | BC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1722 |
| Chain | Residue |
| B | VAL274 |
| B | ASP275 |
| D | HIS24 |
| site_id | BC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1723 |
| Chain | Residue |
| B | ARG327 |
| B | LYS403 |
| B | HOH2252 |
| site_id | BC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1724 |
| Chain | Residue |
| B | ARG598 |
| B | ARG612 |
| site_id | BC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1725 |
| Chain | Residue |
| A | LYS365 |
| A | ILE393 |
| A | PRO395 |
| B | LYS600 |
| B | HOH2253 |
| site_id | BC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1726 |
| Chain | Residue |
| B | THR692 |
| B | GLY693 |
| B | LYS694 |
| B | ALA695 |
| site_id | BC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1727 |
| Chain | Residue |
| B | THR657 |
| B | SER658 |
| B | THR659 |
| site_id | CC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1728 |
| Chain | Residue |
| B | PRO220 |
| B | LYS223 |
| B | HOH2113 |
| site_id | CC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1729 |
| Chain | Residue |
| B | HIS-8 |
| B | HIS-7 |
| B | HIS-6 |
| site_id | CC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 1730 |
| Chain | Residue |
| B | MET30 |
| B | GLY68 |
| B | ASP69 |
| B | MET73 |
| B | PHE287 |
| B | HOH2254 |
| site_id | CC4 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE COA B 1731 |
| Chain | Residue |
| B | SER26 |
| B | THR27 |
| B | VAL29 |
| B | ALA66 |
| B | GLY68 |
| B | ASP69 |
| B | VAL70 |
| B | LYS71 |
| B | LEU114 |
| B | PRO140 |
| B | ARG175 |
| B | GLN308 |
| B | HOH2045 |
| site_id | CC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1404 |
| Chain | Residue |
| C | THR317 |
| C | ASP319 |
| C | ARG382 |
| C | HOH2161 |
| C | HOH2165 |
| C | HOH2166 |
| site_id | CC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1405 |
| Chain | Residue |
| C | SER163 |
| C | ARG164 |
| C | ASN249 |
| site_id | CC7 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1406 |
| Chain | Residue |
| C | ARG195 |
| C | LEU201 |
| C | HOH2102 |
| site_id | CC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1407 |
| Chain | Residue |
| C | PRO193 |
| C | ARG195 |
| C | HOH2096 |
| site_id | CC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1408 |
| Chain | Residue |
| C | HIS43 |
| C | PRO44 |
| C | ASP45 |
| C | LEU46 |
| site_id | DC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1409 |
| Chain | Residue |
| C | ARG173 |
| C | LYS177 |
| C | ASP345 |
| C | GLU346 |
| site_id | DC2 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1410 |
| Chain | Residue |
| C | ARG382 |
| C | ARG402 |
| site_id | DC3 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1411 |
| Chain | Residue |
| C | ARG378 |
| site_id | DC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1412 |
| Chain | Residue |
| B | LYS251 |
| C | GLY233 |
| C | PHE234 |
| C | ASP235 |
| C | ASP236 |
| site_id | DC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1413 |
| Chain | Residue |
| C | VAL245 |
| C | GLU246 |
| C | LYS247 |
| C | HOH2168 |
| site_id | DC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE ADP C 1414 |
| Chain | Residue |
| B | GLN629 |
| B | PRO631 |
| B | LEU632 |
| B | GLN633 |
| C | HIS243 |
| C | TRP244 |
| site_id | DC7 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1404 |
| Chain | Residue |
| D | ARG382 |
| D | ARG383 |
| D | ARG402 |
| site_id | DC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1405 |
| Chain | Residue |
| D | ARG195 |
| D | LEU201 |
| D | HOH2077 |
| site_id | DC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1406 |
| Chain | Residue |
| D | PRO193 |
| D | ARG195 |
| D | HOH2070 |
| site_id | EC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1407 |
| Chain | Residue |
| D | ARG164 |
| D | ASN249 |
| D | HOH2057 |
| site_id | EC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1408 |
| Chain | Residue |
| D | VAL245 |
| D | GLU246 |
| D | LYS247 |
| D | HOH2118 |
| site_id | EC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1409 |
| Chain | Residue |
| D | ARG382 |
| D | ARG382 |
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 |
