2A9W
E. coli TS complexed with dUMP and inhibitor GA9
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000287 | molecular_function | magnesium ion binding |
| A | 0003723 | molecular_function | RNA binding |
| A | 0004799 | molecular_function | thymidylate synthase activity |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006231 | biological_process | dTMP biosynthetic process |
| A | 0006235 | biological_process | dTTP biosynthetic process |
| A | 0006417 | biological_process | regulation of translation |
| A | 0008168 | molecular_function | methyltransferase activity |
| A | 0009165 | biological_process | nucleotide biosynthetic process |
| A | 0009314 | biological_process | response to radiation |
| A | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| A | 0032259 | biological_process | methylation |
| A | 0042803 | molecular_function | protein homodimerization activity |
| B | 0000287 | molecular_function | magnesium ion binding |
| B | 0003723 | molecular_function | RNA binding |
| B | 0004799 | molecular_function | thymidylate synthase activity |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006231 | biological_process | dTMP biosynthetic process |
| B | 0006235 | biological_process | dTTP biosynthetic process |
| B | 0006417 | biological_process | regulation of translation |
| B | 0008168 | molecular_function | methyltransferase activity |
| B | 0009165 | biological_process | nucleotide biosynthetic process |
| B | 0009314 | biological_process | response to radiation |
| B | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| B | 0032259 | biological_process | methylation |
| B | 0042803 | molecular_function | protein homodimerization activity |
| C | 0000287 | molecular_function | magnesium ion binding |
| C | 0003723 | molecular_function | RNA binding |
| C | 0004799 | molecular_function | thymidylate synthase activity |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005829 | cellular_component | cytosol |
| C | 0006231 | biological_process | dTMP biosynthetic process |
| C | 0006235 | biological_process | dTTP biosynthetic process |
| C | 0006417 | biological_process | regulation of translation |
| C | 0008168 | molecular_function | methyltransferase activity |
| C | 0009165 | biological_process | nucleotide biosynthetic process |
| C | 0009314 | biological_process | response to radiation |
| C | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| C | 0032259 | biological_process | methylation |
| C | 0042803 | molecular_function | protein homodimerization activity |
| D | 0000287 | molecular_function | magnesium ion binding |
| D | 0003723 | molecular_function | RNA binding |
| D | 0004799 | molecular_function | thymidylate synthase activity |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005829 | cellular_component | cytosol |
| D | 0006231 | biological_process | dTMP biosynthetic process |
| D | 0006235 | biological_process | dTTP biosynthetic process |
| D | 0006417 | biological_process | regulation of translation |
| D | 0008168 | molecular_function | methyltransferase activity |
| D | 0009165 | biological_process | nucleotide biosynthetic process |
| D | 0009314 | biological_process | response to radiation |
| D | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| D | 0032259 | biological_process | methylation |
| D | 0042803 | molecular_function | protein homodimerization activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE PO4 A 1266 |
| Chain | Residue |
| A | ARG21 |
| A | ARG166 |
| A | UMP1277 |
| A | HOH1936 |
| B | ARG126 |
| B | ARG127 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 A 1270 |
| Chain | Residue |
| A | HOH1919 |
| A | GLU223 |
| A | ARG225 |
| A | HIS255 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE PO4 B 1265 |
| Chain | Residue |
| A | ARG126 |
| A | ARG127 |
| B | ARG21 |
| B | ARG166 |
| B | UMP1278 |
| B | HOH1927 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 B 1269 |
| Chain | Residue |
| B | GLU223 |
| B | ARG225 |
| B | HIS255 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE PO4 B 1273 |
| Chain | Residue |
| B | GLN215 |
| B | LYS259 |
| B | PRO261 |
| B | GOL1801 |
| D | GLN64 |
| D | ARG99 |
| site_id | AC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE PO4 B 1275 |
| Chain | Residue |
| B | LEU218 |
| B | ARG222 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE PO4 C 1267 |
| Chain | Residue |
| C | ARG21 |
| C | ARG166 |
| C | UMP1279 |
| C | HOH1935 |
| D | ARG126 |
| D | ARG127 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 C 1271 |
| Chain | Residue |
| C | GLU223 |
| C | ARG225 |
| C | HIS255 |
| C | HOH1919 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE PO4 C 1274 |
| Chain | Residue |
| B | GLN64 |
| B | GLY65 |
| B | ARG99 |
| C | GLN215 |
| C | GOL1806 |
| site_id | BC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE PO4 D 1268 |
| Chain | Residue |
| C | ARG126 |
| D | ARG21 |
| D | ARG166 |
| D | UMP1280 |
| D | HOH1927 |
| site_id | BC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 D 1272 |
| Chain | Residue |
| D | GLU223 |
| D | ARG225 |
| D | HIS255 |
| site_id | BC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE PO4 D 1276 |
| Chain | Residue |
| C | GLN64 |
| C | ARG99 |
| D | GLN215 |
| D | PRO261 |
| D | GOL1805 |
| site_id | BC4 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP A 1277 |
| Chain | Residue |
| A | ARG21 |
| A | CYS146 |
| A | GLN165 |
| A | ARG166 |
| A | SER167 |
| A | CYS168 |
| A | ASP169 |
| A | ASN177 |
| A | HIS207 |
| A | TYR209 |
| A | PO41266 |
| A | HOH1935 |
| A | HOH1936 |
| A | HOH1942 |
| B | ARG126 |
| site_id | BC5 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE GA9 A 1320 |
| Chain | Residue |
| A | SER54 |
| A | THR78 |
| A | ILE79 |
| A | GLY106 |
| A | HIS108 |
| A | LEU172 |
| A | GLY173 |
| A | PHE176 |
| A | ALA260 |
| A | VAL262 |
| A | GOL1804 |
| A | HOH1842 |
| A | HOH1885 |
| site_id | BC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE BME A 1815 |
| Chain | Residue |
| A | GLN165 |
| A | CYS168 |
| A | ASP169 |
| A | GLY173 |
| A | LEU174 |
| A | ASN177 |
| A | HOH1935 |
| site_id | BC7 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE BME A 1817 |
| Chain | Residue |
| A | ALA144 |
| A | CYS146 |
| A | ARG166 |
| site_id | BC8 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE UMP B 1278 |
| Chain | Residue |
| B | ASP169 |
| B | ASN177 |
| B | HIS207 |
| B | TYR209 |
| B | PO41265 |
| B | HOH1925 |
| B | HOH1927 |
| A | ARG126 |
| B | CYS146 |
| B | GLN165 |
| B | ARG166 |
| B | SER167 |
| B | CYS168 |
| site_id | BC9 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE GA9 B 1321 |
| Chain | Residue |
| B | SER54 |
| B | THR78 |
| B | ILE79 |
| B | LEU172 |
| B | PHE176 |
| B | ALA260 |
| B | VAL262 |
| B | GOL1802 |
| B | HOH1869 |
| D | GLY106 |
| D | HIS108 |
| site_id | CC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE 2BR B 1819 |
| Chain | Residue |
| B | ARG49 |
| B | CYS50 |
| B | HIS51 |
| B | LEU52 |
| B | ARG53 |
| D | HOH1872 |
| site_id | CC2 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE UMP C 1279 |
| Chain | Residue |
| C | ARG21 |
| C | CYS146 |
| C | GLN165 |
| C | ARG166 |
| C | SER167 |
| C | CYS168 |
| C | ASP169 |
| C | ASN177 |
| C | HIS207 |
| C | TYR209 |
| C | PO41267 |
| C | GA91318 |
| C | HOH1824 |
| C | HOH1901 |
| C | HOH1935 |
| C | HOH1941 |
| D | ARG126 |
| site_id | CC3 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE GA9 C 1318 |
| Chain | Residue |
| B | GLY106 |
| B | HIS108 |
| C | SER54 |
| C | ILE79 |
| C | LEU172 |
| C | PHE176 |
| C | ALA260 |
| C | VAL262 |
| C | UMP1279 |
| C | GOL1808 |
| C | HOH1835 |
| C | HOH1836 |
| site_id | CC4 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE BME C 1816 |
| Chain | Residue |
| C | CYS146 |
| C | GLN165 |
| C | SER167 |
| C | CYS168 |
| C | ASP169 |
| C | GLY173 |
| C | LEU174 |
| C | ASN177 |
| C | HOH1824 |
| site_id | CC5 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE UMP D 1280 |
| Chain | Residue |
| C | ARG126 |
| D | CYS146 |
| D | GLN165 |
| D | ARG166 |
| D | SER167 |
| D | CYS168 |
| D | ASP169 |
| D | ASN177 |
| D | HIS207 |
| D | TYR209 |
| D | PO41268 |
| D | HOH1925 |
| D | HOH1927 |
| site_id | CC6 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE GA9 D 1319 |
| Chain | Residue |
| C | GLY106 |
| C | HIS108 |
| D | SER54 |
| D | ILE79 |
| D | LEU172 |
| D | PHE176 |
| D | ALA260 |
| D | VAL262 |
| D | GOL1807 |
| D | HOH1841 |
| D | HOH1899 |
| site_id | CC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE BME D 1818 |
| Chain | Residue |
| D | CYS146 |
| D | SER167 |
| site_id | CC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 1803 |
| Chain | Residue |
| A | GLN64 |
| A | ARG99 |
| A | ASN211 |
| A | HIS212 |
| A | MET213 |
| A | ASP214 |
| A | GLN215 |
| site_id | CC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL A 1804 |
| Chain | Residue |
| A | LYS48 |
| A | CYS50 |
| A | LEU172 |
| A | GA91320 |
| A | HOH1943 |
| site_id | DC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE GOL A 1810 |
| Chain | Residue |
| A | PHE244 |
| A | GLU248 |
| A | ILE249 |
| site_id | DC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL B 1801 |
| Chain | Residue |
| B | ASN211 |
| B | HIS212 |
| B | MET213 |
| B | ASP214 |
| B | GLN215 |
| B | PO41273 |
| D | GLN64 |
| D | ARG99 |
| site_id | DC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL B 1802 |
| Chain | Residue |
| B | LYS48 |
| B | CYS50 |
| B | PHE171 |
| B | LEU172 |
| B | GA91321 |
| site_id | DC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 1809 |
| Chain | Residue |
| B | ILE56 |
| B | PHE244 |
| B | GLU248 |
| B | ILE249 |
| B | HOH1841 |
| B | HOH1922 |
| site_id | DC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL C 1806 |
| Chain | Residue |
| B | GLN64 |
| B | ARG99 |
| C | ASN211 |
| C | HIS212 |
| C | MET213 |
| C | ASP214 |
| C | GLN215 |
| C | PO41274 |
| site_id | DC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL C 1808 |
| Chain | Residue |
| C | LEU44 |
| C | CYS50 |
| C | HIS51 |
| C | ILE55 |
| C | PRO175 |
| C | PHE176 |
| C | GA91318 |
| site_id | DC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL D 1805 |
| Chain | Residue |
| C | GLN64 |
| C | ARG99 |
| D | ASN211 |
| D | HIS212 |
| D | MET213 |
| D | ASP214 |
| D | GLN215 |
| D | PO41276 |
| site_id | DC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL D 1807 |
| Chain | Residue |
| D | LYS48 |
| D | CYS50 |
| D | HIS51 |
| D | ILE55 |
| D | PRO175 |
| D | PHE176 |
| D | GA91319 |
| D | HOH1882 |
Functional Information from PROSITE/UniProt
| site_id | PS00091 |
| Number of Residues | 29 |
| Details | THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RriIvsaWNvgeldkma.....LaPCHaffQFyV |
| Chain | Residue | Details |
| A | ARG126-VAL154 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Nucleophile => ECO:0000255|HAMAP-Rule:MF_00008, ECO:0000269|PubMed:2223754, ECO:0000269|PubMed:8973201, ECO:0000269|PubMed:9416600 |
| Chain | Residue | Details |
| A | CYS146 | |
| B | CYS146 | |
| C | CYS146 | |
| D | CYS146 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 16 |
| Details | BINDING: in other chain => ECO:0000269|PubMed:2223754, ECO:0000269|PubMed:8973201, ECO:0007744|PDB:1KCE, ECO:0007744|PDB:2TSC |
| Chain | Residue | Details |
| A | ARG21 | |
| C | ARG166 | |
| C | ASN177 | |
| C | HIS207 | |
| D | ARG21 | |
| D | ARG166 | |
| D | ASN177 | |
| D | HIS207 | |
| A | ARG166 | |
| A | ASN177 | |
| A | HIS207 | |
| B | ARG21 | |
| B | ARG166 | |
| B | ASN177 | |
| B | HIS207 | |
| C | ARG21 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000305|PubMed:8312270, ECO:0007744|PDB:1TYS |
| Chain | Residue | Details |
| A | HIS51 | |
| D | HIS51 | |
| D | ASP169 | |
| D | ALA263 | |
| A | ASP169 | |
| A | ALA263 | |
| B | HIS51 | |
| B | ASP169 | |
| B | ALA263 | |
| C | HIS51 | |
| C | ASP169 | |
| C | ALA263 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:2223754, ECO:0000269|PubMed:8973201, ECO:0007744|PDB:1KCE, ECO:0007744|PDB:2TSC |
| Chain | Residue | Details |
| A | ARG126 | |
| B | ARG126 | |
| C | ARG126 | |
| D | ARG126 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| A | HIS207 | |
| A | GLU58 | |
| A | ASP169 | |
| A | SER167 | |
| A | CYS146 | |
| A | ASP205 |
| site_id | CSA2 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| B | HIS207 | |
| B | GLU58 | |
| B | ASP169 | |
| B | SER167 | |
| B | CYS146 | |
| B | ASP205 |
| site_id | CSA3 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| C | HIS207 | |
| C | GLU58 | |
| C | ASP169 | |
| C | SER167 | |
| C | CYS146 | |
| C | ASP205 |
| site_id | CSA4 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| D | HIS207 | |
| D | GLU58 | |
| D | ASP169 | |
| D | SER167 | |
| D | CYS146 | |
| D | ASP205 |
| site_id | CSA5 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| A | SER180 | |
| A | ASN177 | |
| A | CYS146 |
| site_id | CSA6 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| B | SER180 | |
| B | ASN177 | |
| B | CYS146 |
| site_id | CSA7 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| C | SER180 | |
| C | ASN177 | |
| C | CYS146 |
| site_id | CSA8 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| D | SER180 | |
| D | ASN177 | |
| D | CYS146 |
