4FOX
Crystal Structure of Mtb ThyA in complex with dUMP and Raltitrexed
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| A | 0009165 | biological_process | nucleotide biosynthetic process |
| A | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| A | 0032259 | biological_process | methylation |
| A | 0046079 | biological_process | dUMP catabolic process |
| A | 0046677 | biological_process | response to antibiotic |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| B | 0009165 | biological_process | nucleotide biosynthetic process |
| B | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| B | 0032259 | biological_process | methylation |
| B | 0046079 | biological_process | dUMP catabolic process |
| B | 0046677 | biological_process | response to antibiotic |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| C | 0009165 | biological_process | nucleotide biosynthetic process |
| C | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| C | 0032259 | biological_process | methylation |
| C | 0046079 | biological_process | dUMP catabolic process |
| C | 0046677 | biological_process | response to antibiotic |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| D | 0009165 | biological_process | nucleotide biosynthetic process |
| D | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| D | 0032259 | biological_process | methylation |
| D | 0046079 | biological_process | dUMP catabolic process |
| D | 0046677 | biological_process | response to antibiotic |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| E | 0009165 | biological_process | nucleotide biosynthetic process |
| E | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| E | 0032259 | biological_process | methylation |
| E | 0046079 | biological_process | dUMP catabolic process |
| E | 0046677 | biological_process | response to antibiotic |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| F | 0009165 | biological_process | nucleotide biosynthetic process |
| F | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| F | 0032259 | biological_process | methylation |
| F | 0046079 | biological_process | dUMP catabolic process |
| F | 0046677 | biological_process | response to antibiotic |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| G | 0009165 | biological_process | nucleotide biosynthetic process |
| G | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| G | 0032259 | biological_process | methylation |
| G | 0046079 | biological_process | dUMP catabolic process |
| G | 0046677 | biological_process | response to antibiotic |
| 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 | 0008168 | molecular_function | methyltransferase activity |
| H | 0009165 | biological_process | nucleotide biosynthetic process |
| H | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| H | 0032259 | biological_process | methylation |
| H | 0046079 | biological_process | dUMP catabolic process |
| H | 0046677 | biological_process | response to antibiotic |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE D16 A 301 |
| Chain | Residue |
| A | HIS51 |
| A | GLY173 |
| A | PHE176 |
| A | TYR209 |
| A | UMP302 |
| A | HOH409 |
| A | HOH436 |
| A | SER54 |
| A | GLU58 |
| A | ILE79 |
| A | TRP80 |
| A | TRP83 |
| A | LEU143 |
| A | ASP169 |
| A | LEU172 |
| site_id | AC2 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE UMP A 302 |
| Chain | Residue |
| A | ARG21 |
| A | CYS146 |
| A | HIS147 |
| A | GLN165 |
| A | ARG166 |
| A | SER167 |
| A | ALA168 |
| A | ASP169 |
| A | ASN177 |
| A | HIS207 |
| A | TYR209 |
| A | D16301 |
| A | HOH410 |
| A | HOH468 |
| B | ARG126 |
| B | ARG127 |
| site_id | AC3 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP B 301 |
| Chain | Residue |
| A | ARG126 |
| A | ARG127 |
| B | ARG21 |
| B | CYS146 |
| B | HIS147 |
| B | GLN165 |
| B | ARG166 |
| B | SER167 |
| B | ALA168 |
| B | ASP169 |
| B | ASN177 |
| B | HIS207 |
| B | TYR209 |
| B | D16302 |
| B | HOH427 |
| site_id | AC4 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE D16 B 302 |
| Chain | Residue |
| B | HIS51 |
| B | SER54 |
| B | GLU58 |
| B | ILE79 |
| B | TRP80 |
| B | TRP83 |
| B | LEU143 |
| B | ASP169 |
| B | LEU172 |
| B | GLY173 |
| B | PHE176 |
| B | TYR209 |
| B | UMP301 |
| B | HOH410 |
| B | HOH425 |
| site_id | AC5 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE D16 C 301 |
| Chain | Residue |
| C | HIS51 |
| C | SER54 |
| C | GLU58 |
| C | TRP80 |
| C | TRP83 |
| C | ASP169 |
| C | LEU172 |
| C | GLY173 |
| C | PHE176 |
| C | TYR209 |
| C | UMP302 |
| site_id | AC6 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP C 302 |
| Chain | Residue |
| C | ARG21 |
| C | CYS146 |
| C | HIS147 |
| C | GLN165 |
| C | ARG166 |
| C | SER167 |
| C | ALA168 |
| C | ASP169 |
| C | ASN177 |
| C | HIS207 |
| C | TYR209 |
| C | D16301 |
| C | HOH409 |
| D | ARG126 |
| D | ARG127 |
| site_id | AC7 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE D16 D 301 |
| Chain | Residue |
| D | UMP302 |
| D | HOH402 |
| D | HOH414 |
| D | HOH416 |
| D | HOH460 |
| D | HOH462 |
| D | HOH466 |
| D | HIS51 |
| D | SER54 |
| D | GLU58 |
| D | ILE79 |
| D | TRP80 |
| D | TRP83 |
| D | ASP169 |
| D | LEU172 |
| D | GLY173 |
| D | PHE176 |
| D | TYR209 |
| D | ALA262 |
| site_id | AC8 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE UMP D 302 |
| Chain | Residue |
| C | ARG126 |
| C | ARG127 |
| D | ARG21 |
| D | CYS146 |
| D | HIS147 |
| D | GLN165 |
| D | ARG166 |
| D | SER167 |
| D | ALA168 |
| D | ASP169 |
| D | GLY173 |
| D | ASN177 |
| D | HIS207 |
| D | TYR209 |
| D | D16301 |
| D | HOH402 |
| site_id | AC9 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE D16 E 301 |
| Chain | Residue |
| E | HIS51 |
| E | GLU58 |
| E | ILE79 |
| E | TRP80 |
| E | TRP83 |
| E | ASP169 |
| E | LEU172 |
| E | GLY173 |
| E | PHE176 |
| E | TYR209 |
| E | UMP302 |
| E | HOH415 |
| site_id | BC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP E 302 |
| Chain | Residue |
| E | ARG21 |
| E | CYS146 |
| E | HIS147 |
| E | GLN165 |
| E | ARG166 |
| E | SER167 |
| E | ALA168 |
| E | ASP169 |
| E | ASN177 |
| E | HIS207 |
| E | TYR209 |
| E | D16301 |
| E | HOH415 |
| F | ARG126 |
| F | ARG127 |
| site_id | BC2 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE D16 F 301 |
| Chain | Residue |
| F | HIS51 |
| F | GLU58 |
| F | TRP80 |
| F | TRP83 |
| F | ASP169 |
| F | LEU172 |
| F | GLY173 |
| F | PHE176 |
| F | TYR209 |
| F | UMP302 |
| site_id | BC3 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP F 302 |
| Chain | Residue |
| E | ARG126 |
| E | ARG127 |
| F | ARG21 |
| F | CYS146 |
| F | HIS147 |
| F | GLN165 |
| F | ARG166 |
| F | SER167 |
| F | ALA168 |
| F | ASP169 |
| F | ASN177 |
| F | HIS207 |
| F | TYR209 |
| F | D16301 |
| F | HOH407 |
| site_id | BC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE D16 G 301 |
| Chain | Residue |
| G | HIS51 |
| G | SER54 |
| G | GLU58 |
| G | ILE79 |
| G | TRP80 |
| G | TRP83 |
| G | LEU143 |
| G | ASP169 |
| G | LEU172 |
| G | GLY173 |
| G | PHE176 |
| G | TYR209 |
| G | UMP302 |
| G | HOH409 |
| site_id | BC5 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE UMP G 302 |
| Chain | Residue |
| G | ARG21 |
| G | CYS146 |
| G | HIS147 |
| G | GLN165 |
| G | ARG166 |
| G | SER167 |
| G | ALA168 |
| G | ASP169 |
| G | ASN177 |
| G | HIS207 |
| G | TYR209 |
| G | D16301 |
| H | ARG126 |
| H | ARG127 |
| site_id | BC6 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE D16 H 301 |
| Chain | Residue |
| H | HIS51 |
| H | SER54 |
| H | GLU58 |
| H | ILE79 |
| H | TRP80 |
| H | TRP83 |
| H | ASP169 |
| H | LEU172 |
| H | GLY173 |
| H | PHE176 |
| H | TYR209 |
| H | UMP302 |
| site_id | BC7 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UMP H 302 |
| Chain | Residue |
| G | ARG126 |
| G | ARG127 |
| H | ARG21 |
| H | TYR94 |
| H | CYS146 |
| H | HIS147 |
| H | GLN165 |
| H | ARG166 |
| H | SER167 |
| H | ALA168 |
| H | ASP169 |
| H | ASN177 |
| H | HIS207 |
| H | TYR209 |
| H | D16301 |
Functional Information from PROSITE/UniProt
| site_id | PS00091 |
| Number of Residues | 29 |
| Details | THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RriIvsaWNvgeierma.....LpPCHaffQFyV |
| 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 |
| Chain | Residue | Details |
| A | PHE149 | |
| B | PHE149 | |
| C | PHE149 | |
| D | PHE149 | |
| E | PHE149 | |
| F | PHE149 | |
| G | PHE149 | |
| H | PHE149 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 32 |
| Details | BINDING: in other chain => ECO:0000269|Ref.8, ECO:0007744|PDB:3QJ7, ECO:0007744|PDB:4FOX, ECO:0007744|PDB:4FQS |
| Chain | Residue | Details |
| A | THR24 | |
| C | ASP169 | |
| C | SER180 | |
| C | ASP210 | |
| D | THR24 | |
| D | ASP169 | |
| D | SER180 | |
| D | ASP210 | |
| E | THR24 | |
| E | ASP169 | |
| E | SER180 | |
| A | ASP169 | |
| E | ASP210 | |
| F | THR24 | |
| F | ASP169 | |
| F | SER180 | |
| F | ASP210 | |
| G | THR24 | |
| G | ASP169 | |
| G | SER180 | |
| G | ASP210 | |
| H | THR24 | |
| A | SER180 | |
| H | ASP169 | |
| H | SER180 | |
| H | ASP210 | |
| A | ASP210 | |
| B | THR24 | |
| B | ASP169 | |
| B | SER180 | |
| B | ASP210 | |
| C | THR24 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 24 |
| Details | BINDING: BINDING => ECO:0000269|Ref.8, ECO:0007744|PDB:4FOG |
| Chain | Residue | Details |
| A | SER54 | |
| D | SER54 | |
| D | LEU172 | |
| D | ALA262 | |
| E | SER54 | |
| E | LEU172 | |
| E | ALA262 | |
| F | SER54 | |
| F | LEU172 | |
| F | ALA262 | |
| G | SER54 | |
| A | LEU172 | |
| G | LEU172 | |
| G | ALA262 | |
| H | SER54 | |
| H | LEU172 | |
| H | ALA262 | |
| A | ALA262 | |
| B | SER54 | |
| B | LEU172 | |
| B | ALA262 | |
| C | SER54 | |
| C | LEU172 | |
| C | ALA262 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000269|Ref.8, ECO:0007744|PDB:3QJ7, ECO:0007744|PDB:4FOX, ECO:0007744|PDB:4FQS |
| Chain | Residue | Details |
| A | ILE129 | |
| B | ILE129 | |
| C | ILE129 | |
| D | ILE129 | |
| E | ILE129 | |
| F | ILE129 | |
| G | ILE129 | |
| H | ILE129 |
