3BHL
E.coli thymidylate synthase complexes with 5-NO2dUMP and tetrahydrofolate at 1.4 A resolution
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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE NDU A 265 |
| Chain | Residue |
| A | ARG21 |
| A | CYS168 |
| A | ASP169 |
| A | ASN177 |
| A | HIS207 |
| A | TYR209 |
| A | THG266 |
| A | HOH276 |
| A | HOH294 |
| A | HOH449 |
| B | ARG126 |
| A | TRP80 |
| B | ARG127 |
| A | TYR94 |
| A | LEU143 |
| A | CYS146 |
| A | HIS147 |
| A | GLN165 |
| A | ARG166 |
| A | SER167 |
| site_id | AC2 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE THG A 266 |
| Chain | Residue |
| A | ILE79 |
| A | TRP80 |
| A | TRP83 |
| A | LEU143 |
| A | ASP169 |
| A | LEU172 |
| A | GLY173 |
| A | PHE176 |
| A | TYR209 |
| A | VAL262 |
| A | ALA263 |
| A | NDU265 |
| A | HOH272 |
| A | HOH283 |
| A | HOH402 |
| A | HOH407 |
| A | HOH409 |
| A | HOH438 |
| A | HOH467 |
| A | HOH488 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 267 |
| Chain | Residue |
| A | GLU223 |
| A | ARG225 |
| A | HIS255 |
| A | HOH411 |
| A | HOH447 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 268 |
| Chain | Residue |
| A | ARG21 |
| A | GLU250 |
| A | GLY251 |
| A | HOH456 |
| B | HOH377 |
| site_id | AC5 |
| Number of Residues | 21 |
| Details | BINDING SITE FOR RESIDUE NDU B 265 |
| Chain | Residue |
| A | ARG126 |
| A | ARG127 |
| B | ARG21 |
| B | TRP80 |
| B | TYR94 |
| B | LEU143 |
| B | CYS146 |
| B | HIS147 |
| B | GLN165 |
| B | ARG166 |
| B | SER167 |
| B | CYS168 |
| B | ASP169 |
| B | ASN177 |
| B | HIS207 |
| B | TYR209 |
| B | THG266 |
| B | HOH272 |
| B | HOH288 |
| B | HOH352 |
| B | HOH370 |
| site_id | AC6 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE THG B 266 |
| Chain | Residue |
| B | ILE79 |
| B | TRP80 |
| B | TRP83 |
| B | LEU143 |
| B | ASP169 |
| B | LEU172 |
| B | GLY173 |
| B | PHE176 |
| B | TYR209 |
| B | ILE258 |
| B | VAL262 |
| B | ALA263 |
| B | NDU265 |
| B | HOH268 |
| B | HOH288 |
| B | HOH293 |
| B | HOH294 |
| B | HOH305 |
| B | HOH347 |
| B | HOH361 |
| B | HOH375 |
| B | HOH384 |
| B | HOH399 |
| B | HOH447 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 267 |
| Chain | Residue |
| A | ARG243 |
| B | GLY106 |
| B | ARG107 |
| B | HIS108 |
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 | 2 |
| 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 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| 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 | |
| A | ARG166 | |
| A | ASN177 | |
| A | HIS207 | |
| B | ARG21 | |
| B | ARG166 | |
| B | ASN177 | |
| B | HIS207 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 6 |
| Details | BINDING: BINDING => ECO:0000305|PubMed:8312270, ECO:0007744|PDB:1TYS |
| Chain | Residue | Details |
| A | HIS51 | |
| A | ASP169 | |
| A | ALA263 | |
| B | HIS51 | |
| B | ASP169 | |
| B | ALA263 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| 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 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| A | SER180 | |
| A | ASN177 | |
| A | CYS146 |
| site_id | CSA2 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1b02 |
| Chain | Residue | Details |
| B | SER180 | |
| B | ASN177 | |
| B | CYS146 |
| site_id | CSA3 |
| 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 | CSA4 |
| 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 |
