4ISK
Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor
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 |
| E | 0000287 | molecular_function | magnesium ion binding |
| E | 0003723 | molecular_function | RNA binding |
| E | 0004799 | molecular_function | thymidylate synthase activity |
| E | 0005737 | cellular_component | cytoplasm |
| E | 0005829 | cellular_component | cytosol |
| E | 0006231 | biological_process | dTMP biosynthetic process |
| E | 0006235 | biological_process | dTTP biosynthetic process |
| E | 0006417 | biological_process | regulation of translation |
| E | 0008168 | molecular_function | methyltransferase activity |
| E | 0009165 | biological_process | nucleotide biosynthetic process |
| E | 0009314 | biological_process | response to radiation |
| E | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| E | 0032259 | biological_process | methylation |
| E | 0042803 | molecular_function | protein homodimerization activity |
| F | 0000287 | molecular_function | magnesium ion binding |
| F | 0003723 | molecular_function | RNA binding |
| F | 0004799 | molecular_function | thymidylate synthase activity |
| F | 0005737 | cellular_component | cytoplasm |
| F | 0005829 | cellular_component | cytosol |
| F | 0006231 | biological_process | dTMP biosynthetic process |
| F | 0006235 | biological_process | dTTP biosynthetic process |
| F | 0006417 | biological_process | regulation of translation |
| F | 0008168 | molecular_function | methyltransferase activity |
| F | 0009165 | biological_process | nucleotide biosynthetic process |
| F | 0009314 | biological_process | response to radiation |
| F | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| F | 0032259 | biological_process | methylation |
| F | 0042803 | molecular_function | protein homodimerization activity |
| G | 0000287 | molecular_function | magnesium ion binding |
| G | 0003723 | molecular_function | RNA binding |
| G | 0004799 | molecular_function | thymidylate synthase activity |
| G | 0005737 | cellular_component | cytoplasm |
| G | 0005829 | cellular_component | cytosol |
| G | 0006231 | biological_process | dTMP biosynthetic process |
| G | 0006235 | biological_process | dTTP biosynthetic process |
| G | 0006417 | biological_process | regulation of translation |
| G | 0008168 | molecular_function | methyltransferase activity |
| G | 0009165 | biological_process | nucleotide biosynthetic process |
| G | 0009314 | biological_process | response to radiation |
| G | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| G | 0032259 | biological_process | methylation |
| G | 0042803 | molecular_function | protein homodimerization activity |
| H | 0000287 | molecular_function | magnesium ion binding |
| H | 0003723 | molecular_function | RNA binding |
| H | 0004799 | molecular_function | thymidylate synthase activity |
| H | 0005737 | cellular_component | cytoplasm |
| H | 0005829 | cellular_component | cytosol |
| H | 0006231 | biological_process | dTMP biosynthetic process |
| H | 0006235 | biological_process | dTTP biosynthetic process |
| H | 0006417 | biological_process | regulation of translation |
| H | 0008168 | molecular_function | methyltransferase activity |
| H | 0009165 | biological_process | nucleotide biosynthetic process |
| H | 0009314 | biological_process | response to radiation |
| H | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| H | 0032259 | biological_process | methylation |
| H | 0042803 | molecular_function | protein homodimerization activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE UMP A 301 |
| Chain | Residue |
| A | ARG21 |
| A | ASN177 |
| A | HIS207 |
| A | TYR209 |
| A | 1JY303 |
| A | HOH405 |
| A | HOH418 |
| A | HOH470 |
| E | ARG126 |
| A | CYS146 |
| A | HIS147 |
| A | GLN165 |
| A | ARG166 |
| A | SER167 |
| A | CYS168 |
| A | ASP169 |
| A | GLY173 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG A 302 |
| Chain | Residue |
| A | HOH579 |
| A | HOH580 |
| A | HOH581 |
| A | HOH582 |
| A | HOH583 |
| A | HOH584 |
| site_id | AC3 |
| Number of Residues | 27 |
| Details | BINDING SITE FOR RESIDUE 1JY A 303 |
| Chain | Residue |
| A | HIS51 |
| A | GLU58 |
| A | ILE79 |
| A | TRP80 |
| A | TRP83 |
| A | ASP169 |
| A | LEU172 |
| A | GLY173 |
| A | PHE176 |
| A | ASN177 |
| A | TYR209 |
| A | VAL262 |
| A | ALA263 |
| A | UMP301 |
| A | HOH423 |
| A | HOH432 |
| A | HOH442 |
| A | HOH463 |
| A | HOH473 |
| A | HOH476 |
| A | HOH477 |
| A | HOH505 |
| A | HOH550 |
| A | HOH579 |
| A | HOH580 |
| A | HOH582 |
| C | HOH459 |
| site_id | AC4 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE UMC B 301 |
| Chain | Residue |
| B | ARG21 |
| B | CYS146 |
| B | HIS147 |
| B | GLN165 |
| B | ARG166 |
| B | SER167 |
| B | CYS168 |
| B | ASP169 |
| B | ASN177 |
| B | HIS207 |
| B | TYR209 |
| B | 1JY303 |
| B | HOH415 |
| B | HOH499 |
| B | HOH527 |
| B | HOH528 |
| D | ARG126 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG B 302 |
| Chain | Residue |
| B | HOH564 |
| B | HOH565 |
| B | HOH566 |
| B | HOH567 |
| B | HOH568 |
| B | HOH569 |
| site_id | AC6 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE 1JY B 303 |
| Chain | Residue |
| B | HIS51 |
| B | GLU58 |
| B | ILE79 |
| B | TRP80 |
| B | TRP83 |
| B | LEU143 |
| B | ASP169 |
| B | LEU172 |
| B | GLY173 |
| B | PHE176 |
| B | ASN177 |
| B | TYR209 |
| B | VAL262 |
| B | ALA263 |
| B | UMC301 |
| B | HOH425 |
| B | HOH431 |
| B | HOH436 |
| B | HOH437 |
| B | HOH449 |
| B | HOH469 |
| B | HOH523 |
| B | HOH565 |
| B | HOH566 |
| B | HOH569 |
| site_id | AC7 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP C 301 |
| Chain | Residue |
| C | CYS146 |
| C | HIS147 |
| C | GLN165 |
| C | ARG166 |
| C | SER167 |
| C | CYS168 |
| C | ASP169 |
| C | ASN177 |
| C | HIS207 |
| C | TYR209 |
| C | 1JY303 |
| C | HOH414 |
| F | ARG126 |
| F | ARG127 |
| C | ARG21 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG C 302 |
| Chain | Residue |
| C | HOH563 |
| C | HOH564 |
| C | HOH565 |
| C | HOH566 |
| C | HOH567 |
| C | HOH568 |
| site_id | AC9 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE 1JY C 303 |
| Chain | Residue |
| A | PRO256 |
| C | HIS51 |
| C | ILE79 |
| C | TRP80 |
| C | TRP83 |
| C | LEU143 |
| C | ASP169 |
| C | LEU172 |
| C | GLY173 |
| C | PHE176 |
| C | ASN177 |
| C | TYR209 |
| C | VAL262 |
| C | ALA263 |
| C | UMP301 |
| C | HOH404 |
| C | HOH406 |
| C | HOH410 |
| C | HOH413 |
| C | HOH432 |
| C | HOH445 |
| C | HOH518 |
| C | HOH564 |
| C | HOH566 |
| C | HOH567 |
| C | HOH568 |
| site_id | BC1 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE UMC D 301 |
| Chain | Residue |
| B | ARG126 |
| B | ARG127 |
| D | ARG21 |
| D | CYS146 |
| D | HIS147 |
| D | GLN165 |
| D | ARG166 |
| D | SER167 |
| D | CYS168 |
| D | ASP169 |
| D | GLY173 |
| D | ASN177 |
| D | HIS207 |
| D | TYR209 |
| D | 1JY303 |
| D | HOH436 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG D 302 |
| Chain | Residue |
| D | HOH526 |
| D | HOH527 |
| D | HOH528 |
| D | HOH529 |
| D | HOH530 |
| D | HOH531 |
| site_id | BC3 |
| Number of Residues | 28 |
| Details | BINDING SITE FOR RESIDUE 1JY D 303 |
| Chain | Residue |
| D | HIS51 |
| D | GLU58 |
| D | ILE79 |
| D | TRP80 |
| D | TRP83 |
| D | ASP169 |
| D | LEU172 |
| D | GLY173 |
| D | PHE176 |
| D | ASN177 |
| D | TYR209 |
| D | VAL262 |
| D | ALA263 |
| D | UMC301 |
| D | HOH406 |
| D | HOH413 |
| D | HOH429 |
| D | HOH437 |
| D | HOH441 |
| D | HOH442 |
| D | HOH492 |
| D | HOH499 |
| D | HOH525 |
| D | HOH526 |
| D | HOH528 |
| D | HOH529 |
| E | HOH440 |
| E | HOH488 |
| site_id | BC4 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMC E 301 |
| Chain | Residue |
| A | ARG126 |
| E | ARG21 |
| E | CYS146 |
| E | HIS147 |
| E | GLN165 |
| E | ARG166 |
| E | SER167 |
| E | CYS168 |
| E | ASP169 |
| E | ASN177 |
| E | HIS207 |
| E | TYR209 |
| E | 1JY303 |
| E | HOH409 |
| E | HOH436 |
| site_id | BC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG E 302 |
| Chain | Residue |
| E | THR78 |
| E | HOH525 |
| E | HOH526 |
| E | HOH527 |
| E | HOH528 |
| E | HOH529 |
| site_id | BC6 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE 1JY E 303 |
| Chain | Residue |
| D | PRO256 |
| E | HIS51 |
| E | SER54 |
| E | GLU58 |
| E | THR78 |
| E | ILE79 |
| E | TRP80 |
| E | TRP83 |
| E | ASP169 |
| E | LEU172 |
| E | GLY173 |
| E | PHE176 |
| E | ASN177 |
| E | TYR209 |
| E | VAL262 |
| E | ALA263 |
| E | UMC301 |
| E | HOH421 |
| E | HOH426 |
| E | HOH458 |
| E | HOH484 |
| E | HOH511 |
| E | HOH527 |
| E | HOH528 |
| site_id | BC7 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE UMC F 301 |
| Chain | Residue |
| C | ARG126 |
| F | ARG21 |
| F | CYS146 |
| F | HIS147 |
| F | GLN165 |
| F | ARG166 |
| F | SER167 |
| F | CYS168 |
| F | ASP169 |
| F | ASN177 |
| F | HIS207 |
| F | TYR209 |
| F | 1JY302 |
| F | HOH423 |
| site_id | BC8 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 1JY F 302 |
| Chain | Residue |
| F | HIS51 |
| F | ILE79 |
| F | TRP83 |
| F | ASP169 |
| F | LEU172 |
| F | GLY173 |
| F | PHE176 |
| F | ASN177 |
| F | TYR209 |
| F | VAL262 |
| F | ALA263 |
| F | UMC301 |
| H | PRO256 |
| H | GLY257 |
| H | ILE258 |
| site_id | BC9 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP G 301 |
| Chain | Residue |
| G | ARG21 |
| G | CYS146 |
| G | HIS147 |
| G | GLN165 |
| G | ARG166 |
| G | SER167 |
| G | CYS168 |
| G | ASP169 |
| G | GLY173 |
| G | ASN177 |
| G | HIS207 |
| G | TYR209 |
| G | 1JY303 |
| G | HOH425 |
| H | ARG126 |
| site_id | CC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG G 302 |
| Chain | Residue |
| G | HOH469 |
| G | HOH470 |
| G | HOH471 |
| G | HOH472 |
| G | HOH473 |
| G | HOH474 |
| site_id | CC2 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE 1JY G 303 |
| Chain | Residue |
| B | PRO256 |
| G | HIS51 |
| G | GLU58 |
| G | THR78 |
| G | ILE79 |
| G | TRP80 |
| G | TRP83 |
| G | ASP169 |
| G | LEU172 |
| G | GLY173 |
| G | PHE176 |
| G | ASN177 |
| G | TYR209 |
| G | VAL262 |
| G | ALA263 |
| G | UMP301 |
| G | HOH409 |
| G | HOH413 |
| G | HOH418 |
| G | HOH422 |
| G | HOH430 |
| G | HOH435 |
| G | HOH471 |
| G | HOH473 |
| G | HOH474 |
| site_id | CC3 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE UMC H 301 |
| Chain | Residue |
| G | ARG126 |
| H | ARG21 |
| H | CYS146 |
| H | HIS147 |
| H | GLN165 |
| H | ARG166 |
| H | SER167 |
| H | CYS168 |
| H | ASP169 |
| H | ASN177 |
| H | HIS207 |
| H | TYR209 |
| H | 1JY303 |
| H | HOH432 |
| site_id | CC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG H 302 |
| Chain | Residue |
| H | HOH448 |
| H | HOH449 |
| H | HOH450 |
| H | HOH451 |
| H | HOH452 |
| H | HOH453 |
| site_id | CC5 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE 1JY H 303 |
| Chain | Residue |
| F | LYS259 |
| H | GLU58 |
| H | ILE79 |
| H | TRP80 |
| H | TRP83 |
| H | ASP169 |
| H | LEU172 |
| H | GLY173 |
| H | PHE176 |
| H | ASN177 |
| H | TYR209 |
| H | VAL262 |
| H | ALA263 |
| H | UMC301 |
| H | HOH414 |
| H | HOH416 |
| H | HOH420 |
| H | HOH450 |
| H | HOH452 |
| H | HOH453 |
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 | 8 |
| 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 | |
| E | CYS146 | |
| F | CYS146 | |
| G | CYS146 | |
| H | CYS146 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 32 |
| 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 | |
| E | ARG21 | |
| E | ARG166 | |
| E | ASN177 | |
| A | ARG166 | |
| E | HIS207 | |
| F | ARG21 | |
| F | ARG166 | |
| F | ASN177 | |
| F | HIS207 | |
| G | ARG21 | |
| G | ARG166 | |
| G | ASN177 | |
| G | HIS207 | |
| H | ARG21 | |
| A | ASN177 | |
| H | ARG166 | |
| H | ASN177 | |
| H | HIS207 | |
| A | HIS207 | |
| B | ARG21 | |
| B | ARG166 | |
| B | ASN177 | |
| B | HIS207 | |
| C | ARG21 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 24 |
| Details | BINDING: BINDING => ECO:0000305|PubMed:8312270, ECO:0007744|PDB:1TYS |
| Chain | Residue | Details |
| A | HIS51 | |
| D | HIS51 | |
| D | ASP169 | |
| D | ALA263 | |
| E | HIS51 | |
| E | ASP169 | |
| E | ALA263 | |
| F | HIS51 | |
| F | ASP169 | |
| F | ALA263 | |
| G | HIS51 | |
| A | ASP169 | |
| G | ASP169 | |
| G | ALA263 | |
| H | HIS51 | |
| H | ASP169 | |
| H | ALA263 | |
| A | ALA263 | |
| B | HIS51 | |
| B | ASP169 | |
| B | ALA263 | |
| C | HIS51 | |
| C | ASP169 | |
| C | ALA263 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| 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 | |
| E | ARG126 | |
| F | ARG126 | |
| G | ARG126 | |
| H | ARG126 |
