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 | 0006633 | biological_process | fatty acid biosynthetic process |
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 | 0006633 | biological_process | fatty acid biosynthetic process |
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 | 0006633 | biological_process | fatty acid biosynthetic process |
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 | 0006633 | biological_process | fatty acid biosynthetic process |
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 | CSA1 |
Number of Residues | 4 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
A | PHE392 | |
A | HIS298 | |
A | HIS333 | |
A | CYS163 |
site_id | CSA2 |
Number of Residues | 4 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
B | PHE392 | |
B | HIS298 | |
B | HIS333 | |
B | CYS163 |
site_id | CSA3 |
Number of Residues | 4 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
C | PHE392 | |
C | HIS298 | |
C | HIS333 | |
C | CYS163 |
site_id | CSA4 |
Number of Residues | 4 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
D | PHE392 | |
D | HIS298 | |
D | HIS333 | |
D | CYS163 |
site_id | CSA5 |
Number of Residues | 6 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
A | PHE392 | |
A | LYS328 | |
A | HIS298 | |
A | HIS333 | |
A | PHE390 | |
A | CYS163 |
site_id | CSA6 |
Number of Residues | 6 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
B | PHE392 | |
B | LYS328 | |
B | HIS298 | |
B | HIS333 | |
B | PHE390 | |
B | CYS163 |
site_id | CSA7 |
Number of Residues | 6 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
C | PHE392 | |
C | LYS328 | |
C | HIS298 | |
C | HIS333 | |
C | PHE390 | |
C | CYS163 |
site_id | CSA8 |
Number of Residues | 6 |
Details | Annotated By Reference To The Literature 1kas |
Chain | Residue | Details |
D | PHE392 | |
D | LYS328 | |
D | HIS298 | |
D | HIS333 | |
D | PHE390 | |
D | CYS163 |
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 |