3G4A
Crystal structure of flavine dependant thymidylate synthase S88A mutant from Thermotoga maritima at 1.95 angstrom resolution
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0032259 | biological_process | methylation |
| A | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| A | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| A | 0070402 | molecular_function | NADPH binding |
| B | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0032259 | biological_process | methylation |
| B | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| B | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| B | 0070402 | molecular_function | NADPH binding |
| C | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0032259 | biological_process | methylation |
| C | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| C | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| C | 0070402 | molecular_function | NADPH binding |
| D | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0032259 | biological_process | methylation |
| D | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| D | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| D | 0070402 | molecular_function | NADPH binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE FAD D 300 |
| Chain | Residue |
| A | SER83 |
| B | ILE81 |
| B | ASN163 |
| B | ARG165 |
| B | FAD310 |
| D | ARG78 |
| D | HIS79 |
| D | ARG80 |
| D | ILE81 |
| D | ASN169 |
| D | LEU173 |
| A | ASN85 |
| D | ARG174 |
| D | HIS178 |
| D | HOH246 |
| D | HOH264 |
| D | HOH281 |
| A | GLU86 |
| A | ALA88 |
| A | TYR91 |
| A | UMP303 |
| B | SER30 |
| B | THR55 |
| B | GLU58 |
| site_id | AC2 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE UMP A 303 |
| Chain | Residue |
| A | GLU86 |
| A | LEU87 |
| A | ALA88 |
| A | GLY89 |
| A | ARG90 |
| A | ARG147 |
| A | HOH221 |
| A | HOH254 |
| D | GLN75 |
| D | ARG78 |
| D | ARG174 |
| D | FAD300 |
| site_id | AC3 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FAD C 305 |
| Chain | Residue |
| A | SER30 |
| A | THR55 |
| A | GLU58 |
| A | ILE81 |
| A | ASN163 |
| A | ARG165 |
| A | FAD315 |
| B | ASN85 |
| B | GLU86 |
| B | ALA88 |
| B | TYR91 |
| B | UMP308 |
| C | ARG78 |
| C | HIS79 |
| C | ARG80 |
| C | ILE81 |
| C | ASN169 |
| C | LEU173 |
| C | ARG174 |
| C | HIS178 |
| C | HOH234 |
| C | HOH244 |
| C | HOH328 |
| site_id | AC4 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE UMP B 308 |
| Chain | Residue |
| B | GLU86 |
| B | LEU87 |
| B | ALA88 |
| B | GLY89 |
| B | ARG90 |
| B | ARG147 |
| B | HOH223 |
| B | HOH315 |
| C | GLN75 |
| C | ARG78 |
| C | ARG174 |
| C | HOH229 |
| C | FAD305 |
| site_id | AC5 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE FAD B 310 |
| Chain | Residue |
| B | ARG78 |
| B | HIS79 |
| B | ARG80 |
| B | ILE81 |
| B | ASN169 |
| B | LEU173 |
| B | ARG174 |
| B | HIS178 |
| B | HOH232 |
| B | HOH278 |
| B | HOH280 |
| C | ASN85 |
| C | GLU86 |
| C | ALA88 |
| C | TYR91 |
| C | UMP313 |
| D | THR55 |
| D | GLU58 |
| D | ILE81 |
| D | ASN163 |
| D | ARG165 |
| D | FAD300 |
| site_id | AC6 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE UMP C 313 |
| Chain | Residue |
| C | GLU86 |
| C | LEU87 |
| C | ALA88 |
| C | GLY89 |
| C | ARG90 |
| C | ARG147 |
| C | HOH228 |
| C | HOH294 |
| B | ARG74 |
| B | GLN75 |
| B | ARG78 |
| B | ARG174 |
| B | FAD310 |
| site_id | AC7 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE FAD A 315 |
| Chain | Residue |
| A | ARG78 |
| A | HIS79 |
| A | ARG80 |
| A | ILE81 |
| A | ASN169 |
| A | LEU173 |
| A | ARG174 |
| A | HIS178 |
| A | HOH263 |
| A | HOH289 |
| A | HOH295 |
| C | THR55 |
| C | GLU58 |
| C | ILE81 |
| C | ASN163 |
| C | ARG165 |
| C | FAD305 |
| D | ASN85 |
| D | GLU86 |
| D | ALA88 |
| D | TYR91 |
| D | UMP318 |
| site_id | AC8 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE UMP D 318 |
| Chain | Residue |
| A | ARG74 |
| A | GLN75 |
| A | ARG78 |
| A | ARG174 |
| A | FAD315 |
| D | GLU86 |
| D | LEU87 |
| D | ALA88 |
| D | GLY89 |
| D | ARG90 |
| D | ARG147 |
| D | HOH222 |
| D | HOH269 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Involved in ionization of N3 of dUMP, leading to its activation => ECO:0000269|PubMed:27214228 |
| Chain | Residue | Details |
| A | ARG174 | |
| B | ARG174 | |
| C | ARG174 | |
| D | ARG174 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:12791256, ECO:0000269|PubMed:19370033, ECO:0000269|PubMed:22477781, ECO:0000269|PubMed:23019356, ECO:0000269|PubMed:24563811, ECO:0000269|PubMed:27214228, ECO:0000269|PubMed:34315871, ECO:0007744|PDB:1O26, ECO:0007744|PDB:3G4A, ECO:0007744|PDB:3N0B, ECO:0007744|PDB:4GTD, ECO:0007744|PDB:4KAS, ECO:0007744|PDB:7NDW |
| Chain | Residue | Details |
| A | THR55 | |
| B | THR55 | |
| C | THR55 | |
| D | THR55 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:12791256, ECO:0000269|PubMed:19370033, ECO:0000269|PubMed:22477781, ECO:0000269|PubMed:23019356, ECO:0000269|PubMed:24563811, ECO:0000269|PubMed:27214228, ECO:0007744|PDB:1O26, ECO:0007744|PDB:3G4A, ECO:0007744|PDB:3N0B, ECO:0007744|PDB:4GT9, ECO:0007744|PDB:4KAS |
| Chain | Residue | Details |
| A | GLN75 | |
| A | ARG174 | |
| B | GLN75 | |
| B | ARG174 | |
| C | GLN75 | |
| C | ARG174 | |
| D | GLN75 | |
| D | ARG174 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 16 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:12211025, ECO:0000269|PubMed:12791256, ECO:0000269|PubMed:19370033, ECO:0000269|PubMed:22477781, ECO:0000269|PubMed:23019356, ECO:0000269|PubMed:24563811, ECO:0000269|PubMed:27214228, ECO:0000269|PubMed:34315871, ECO:0007744|PDB:1KQ4, ECO:0007744|PDB:1O26, ECO:0007744|PDB:3G4A, ECO:0007744|PDB:3N0B, ECO:0007744|PDB:4GTD, ECO:0007744|PDB:4KAS, ECO:0007744|PDB:7NDW |
| Chain | Residue | Details |
| A | ARG78 | |
| C | GLU86 | |
| C | ASN163 | |
| C | ASN169 | |
| D | ARG78 | |
| D | GLU86 | |
| D | ASN163 | |
| D | ASN169 | |
| A | GLU86 | |
| A | ASN163 | |
| A | ASN169 | |
| B | ARG78 | |
| B | GLU86 | |
| B | ASN163 | |
| B | ASN169 | |
| C | ARG78 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | BINDING: in other chain => ECO:0000269|PubMed:12791256, ECO:0000269|PubMed:19370033, ECO:0000269|PubMed:22477781, ECO:0000269|PubMed:23019356, ECO:0000269|PubMed:24563811, ECO:0000269|PubMed:27214228, ECO:0007744|PDB:1O26, ECO:0007744|PDB:3G4A, ECO:0007744|PDB:3N0B, ECO:0007744|PDB:4GT9, ECO:0007744|PDB:4KAS |
| Chain | Residue | Details |
| A | ARG147 | |
| B | ARG147 | |
| C | ARG147 | |
| D | ARG147 |
