2AQB
Structure-activity relationships at the 5-position of thiolactomycin: an intact 5(R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherchia coli
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004315 | molecular_function | 3-oxoacyl-[acyl-carrier-protein] synthase activity |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006629 | biological_process | lipid metabolic process |
| A | 0006631 | biological_process | fatty acid metabolic process |
| A | 0006633 | biological_process | fatty acid biosynthetic process |
| A | 0016740 | molecular_function | transferase activity |
| A | 0016746 | molecular_function | acyltransferase activity |
| A | 0016747 | molecular_function | acyltransferase activity, transferring groups other than amino-acyl groups |
| A | 0044281 | biological_process | small molecule metabolic process |
| A | 1903966 | biological_process | monounsaturated fatty acid biosynthetic process |
| B | 0004315 | molecular_function | 3-oxoacyl-[acyl-carrier-protein] synthase activity |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006629 | biological_process | lipid metabolic process |
| B | 0006631 | biological_process | fatty acid metabolic process |
| B | 0006633 | biological_process | fatty acid biosynthetic process |
| B | 0016740 | molecular_function | transferase activity |
| B | 0016746 | molecular_function | acyltransferase activity |
| B | 0016747 | molecular_function | acyltransferase activity, transferring groups other than amino-acyl groups |
| B | 0044281 | biological_process | small molecule metabolic process |
| B | 1903966 | biological_process | monounsaturated fatty acid biosynthetic process |
| C | 0004315 | molecular_function | 3-oxoacyl-[acyl-carrier-protein] synthase activity |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005829 | cellular_component | cytosol |
| C | 0006629 | biological_process | lipid metabolic process |
| C | 0006631 | biological_process | fatty acid metabolic process |
| C | 0006633 | biological_process | fatty acid biosynthetic process |
| C | 0016740 | molecular_function | transferase activity |
| C | 0016746 | molecular_function | acyltransferase activity |
| C | 0016747 | molecular_function | acyltransferase activity, transferring groups other than amino-acyl groups |
| C | 0044281 | biological_process | small molecule metabolic process |
| C | 1903966 | biological_process | monounsaturated fatty acid biosynthetic process |
| D | 0004315 | molecular_function | 3-oxoacyl-[acyl-carrier-protein] synthase activity |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005829 | cellular_component | cytosol |
| D | 0006629 | biological_process | lipid metabolic process |
| D | 0006631 | biological_process | fatty acid metabolic process |
| D | 0006633 | biological_process | fatty acid biosynthetic process |
| D | 0016740 | molecular_function | transferase activity |
| D | 0016746 | molecular_function | acyltransferase activity |
| D | 0016747 | molecular_function | acyltransferase activity, transferring groups other than amino-acyl groups |
| D | 0044281 | biological_process | small molecule metabolic process |
| D | 1903966 | biological_process | monounsaturated fatty acid biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE TL6 A 600 |
| Chain | Residue |
| A | CYS163 |
| A | THR302 |
| A | HIS333 |
| A | PHE390 |
| A | GLY391 |
| A | PHE392 |
| A | GLY394 |
| A | PHE229 |
| A | ASP268 |
| A | MET269 |
| A | VAL270 |
| A | ALA271 |
| A | PRO272 |
| A | HIS298 |
| A | THR300 |
| site_id | AC2 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE TL6 B 601 |
| Chain | Residue |
| B | CYS163 |
| B | PHE229 |
| B | MET269 |
| B | VAL270 |
| B | ALA271 |
| B | PRO272 |
| B | HIS298 |
| B | THR300 |
| B | THR302 |
| B | HIS333 |
| B | PHE390 |
| B | GLY391 |
| B | GLY394 |
| B | HOH741 |
| site_id | AC3 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE TL6 D 602 |
| Chain | Residue |
| D | CYS163 |
| D | PHE229 |
| D | VAL270 |
| D | ALA271 |
| D | PRO272 |
| D | HIS298 |
| D | THR300 |
| D | HIS333 |
| D | PHE390 |
| D | GLY391 |
| D | PHE392 |
| D | GLY394 |
| D | HOH698 |
Functional Information from PROSITE/UniProt
| site_id | PS00606 |
| Number of Residues | 17 |
| Details | KS3_1 Ketosynthase family 3 (KS3) active site signature. GVNysISsACATSahCI |
| Chain | Residue | Details |
| A | GLY154-ILE170 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: For beta-ketoacyl synthase activity => ECO:0000255|PROSITE-ProRule:PRU01348, ECO:0000305|PubMed:10571059 |
| Chain | Residue | Details |
| A | CYS163 | |
| B | CYS163 | |
| C | CYS163 | |
| D | CYS163 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | ACT_SITE: For beta-ketoacyl synthase activity => ECO:0000255|PROSITE-ProRule:PRU01348 |
| Chain | Residue | Details |
| A | HIS298 | |
| A | HIS333 | |
| B | HIS298 | |
| B | HIS333 | |
| C | HIS298 | |
| C | HIS333 | |
| D | HIS298 | |
| D | HIS333 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 292 |
| Chain | Residue | Details |
| A | CYS163 | activator, covalently attached, electrostatic stabiliser, hydrogen bond donor, nucleofuge, nucleophile |
| A | HIS298 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | LYS328 | activator, hydrogen bond donor |
| A | HIS333 | electrostatic stabiliser, hydrogen bond donor, increase basicity |
| A | PHE390 | activator, hydrogen bond acceptor |
| A | PHE392 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA2 |
| Number of Residues | 6 |
| Details | M-CSA 292 |
| Chain | Residue | Details |
| B | CYS163 | activator, covalently attached, electrostatic stabiliser, hydrogen bond donor, nucleofuge, nucleophile |
| B | HIS298 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | LYS328 | activator, hydrogen bond donor |
| B | HIS333 | electrostatic stabiliser, hydrogen bond donor, increase basicity |
| B | PHE390 | activator, hydrogen bond acceptor |
| B | PHE392 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA3 |
| Number of Residues | 6 |
| Details | M-CSA 292 |
| Chain | Residue | Details |
| C | CYS163 | activator, covalently attached, electrostatic stabiliser, hydrogen bond donor, nucleofuge, nucleophile |
| C | HIS298 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | LYS328 | activator, hydrogen bond donor |
| C | HIS333 | electrostatic stabiliser, hydrogen bond donor, increase basicity |
| C | PHE390 | activator, hydrogen bond acceptor |
| C | PHE392 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA4 |
| Number of Residues | 6 |
| Details | M-CSA 292 |
| Chain | Residue | Details |
| D | CYS163 | activator, covalently attached, electrostatic stabiliser, hydrogen bond donor, nucleofuge, nucleophile |
| D | HIS298 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | LYS328 | activator, hydrogen bond donor |
| D | HIS333 | electrostatic stabiliser, hydrogen bond donor, increase basicity |
| D | PHE390 | activator, hydrogen bond acceptor |
| D | PHE392 | electrostatic stabiliser, hydrogen bond donor |
