3GWC
Crystal structure of Mycobacterium tuberculosis thymidylate synthase X bound to FdUMP and FAD
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 | 0016740 | molecular_function | transferase activity |
| 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 | 0016740 | molecular_function | transferase activity |
| 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 | 0016740 | molecular_function | transferase activity |
| 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 | 0016740 | molecular_function | transferase activity |
| 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 |
| E | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0016740 | molecular_function | transferase activity |
| E | 0032259 | biological_process | methylation |
| E | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| E | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| E | 0070402 | molecular_function | NADPH binding |
| F | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0016740 | molecular_function | transferase activity |
| F | 0032259 | biological_process | methylation |
| F | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| F | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| F | 0070402 | molecular_function | NADPH binding |
| G | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0016740 | molecular_function | transferase activity |
| G | 0032259 | biological_process | methylation |
| G | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| G | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| G | 0070402 | molecular_function | NADPH binding |
| H | 0004799 | molecular_function | thymidylate synthase activity |
| 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 | 0016740 | molecular_function | transferase activity |
| H | 0032259 | biological_process | methylation |
| H | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| H | 0050797 | molecular_function | thymidylate synthase (FAD) activity |
| H | 0070402 | molecular_function | NADPH binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE FAD A 259 |
| Chain | Residue |
| A | ARG95 |
| A | HOH582 |
| A | HOH666 |
| A | HOH862 |
| B | CYS43 |
| B | SER71 |
| B | GLU74 |
| B | HIS98 |
| B | ASN188 |
| B | ARG190 |
| B | FAD259 |
| A | HIS96 |
| D | SER102 |
| D | GLN103 |
| D | SER105 |
| D | UFP260 |
| D | HOH749 |
| A | ARG97 |
| A | HIS98 |
| A | HIS194 |
| A | ARG199 |
| A | HIS203 |
| A | HOH299 |
| A | HOH401 |
| site_id | AC2 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP A 260 |
| Chain | Residue |
| A | ARG87 |
| A | GLN103 |
| A | LEU104 |
| A | SER105 |
| A | GLN106 |
| A | ARG107 |
| A | ARG172 |
| A | HOH268 |
| A | HOH270 |
| A | HOH566 |
| D | HIS91 |
| D | GLU92 |
| D | ARG95 |
| D | ARG199 |
| D | FAD259 |
| site_id | AC3 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE FAD B 259 |
| Chain | Residue |
| A | CYS43 |
| A | SER71 |
| A | GLU74 |
| A | HIS98 |
| A | ASN188 |
| A | ARG190 |
| A | FAD259 |
| B | ARG95 |
| B | HIS96 |
| B | ARG97 |
| B | HIS98 |
| B | HIS194 |
| B | ARG199 |
| B | HIS203 |
| B | HOH297 |
| B | HOH425 |
| C | SER102 |
| C | GLN103 |
| C | SER105 |
| C | UFP260 |
| site_id | AC4 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP B 260 |
| Chain | Residue |
| B | ARG87 |
| B | GLN103 |
| B | LEU104 |
| B | SER105 |
| B | GLN106 |
| B | ARG107 |
| B | TYR108 |
| B | ARG172 |
| B | HOH301 |
| B | HOH313 |
| C | HIS91 |
| C | GLU92 |
| C | ARG95 |
| C | ARG199 |
| C | FAD259 |
| site_id | AC5 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FAD C 259 |
| Chain | Residue |
| B | SER102 |
| B | GLN103 |
| B | SER105 |
| B | UFP260 |
| B | HOH755 |
| C | ARG95 |
| C | HIS96 |
| C | ARG97 |
| C | HIS98 |
| C | HIS194 |
| C | ARG199 |
| C | HIS203 |
| C | HOH281 |
| C | HOH404 |
| C | HOH640 |
| C | HOH858 |
| D | CYS43 |
| D | SER71 |
| D | GLU74 |
| D | HIS98 |
| D | ASN188 |
| D | ARG190 |
| D | FAD259 |
| site_id | AC6 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP C 260 |
| Chain | Residue |
| B | ARG95 |
| B | ARG199 |
| B | FAD259 |
| C | ARG87 |
| C | GLN103 |
| C | LEU104 |
| C | SER105 |
| C | GLN106 |
| C | ARG107 |
| C | TYR108 |
| C | ARG172 |
| C | HOH263 |
| C | HOH268 |
| B | HIS91 |
| B | GLU92 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL C 261 |
| Chain | Residue |
| C | ARG41 |
| C | SER46 |
| C | ASN51 |
| C | THR54 |
| C | TYR60 |
| C | HIS63 |
| site_id | AC8 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FAD D 259 |
| Chain | Residue |
| A | SER102 |
| A | GLN103 |
| A | SER105 |
| A | UFP260 |
| C | CYS43 |
| C | SER71 |
| C | GLU74 |
| C | HIS98 |
| C | ASN188 |
| C | ARG190 |
| C | FAD259 |
| D | ARG95 |
| D | HIS96 |
| D | ARG97 |
| D | HIS98 |
| D | HIS194 |
| D | MET198 |
| D | ARG199 |
| D | HIS203 |
| D | HOH263 |
| D | HOH295 |
| D | HOH369 |
| D | HOH633 |
| site_id | AC9 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP D 260 |
| Chain | Residue |
| A | HIS91 |
| A | GLU92 |
| A | ARG95 |
| A | ARG199 |
| A | FAD259 |
| D | ARG87 |
| D | GLN103 |
| D | LEU104 |
| D | SER105 |
| D | GLN106 |
| D | ARG107 |
| D | TYR108 |
| D | ARG172 |
| D | HOH261 |
| D | HOH267 |
| site_id | BC1 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FAD E 259 |
| Chain | Residue |
| E | ARG95 |
| E | HIS96 |
| E | ARG97 |
| E | HIS98 |
| E | HIS194 |
| E | ARG199 |
| E | HIS203 |
| E | HOH288 |
| E | HOH345 |
| E | HOH584 |
| E | HOH924 |
| F | CYS43 |
| F | SER71 |
| F | GLU74 |
| F | HIS98 |
| F | ASN188 |
| F | ARG190 |
| F | FAD259 |
| H | SER102 |
| H | GLN103 |
| H | SER105 |
| H | UFP260 |
| H | HOH648 |
| site_id | BC2 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP E 260 |
| Chain | Residue |
| E | ARG87 |
| E | GLN103 |
| E | LEU104 |
| E | SER105 |
| E | GLN106 |
| E | ARG107 |
| E | TYR108 |
| E | ARG172 |
| E | HOH265 |
| H | HIS91 |
| H | GLU92 |
| H | ARG95 |
| H | ARG199 |
| H | FAD259 |
| H | HOH284 |
| site_id | BC3 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE FAD F 259 |
| Chain | Residue |
| E | CYS43 |
| E | SER71 |
| E | GLU74 |
| E | HIS98 |
| E | ASN188 |
| E | ARG190 |
| E | FAD259 |
| F | ARG95 |
| F | HIS96 |
| F | ARG97 |
| F | HIS98 |
| F | HIS194 |
| F | ARG199 |
| F | HIS203 |
| F | HOH268 |
| F | HOH551 |
| F | HOH930 |
| G | SER102 |
| G | GLN103 |
| G | SER105 |
| G | TYR108 |
| G | UFP260 |
| site_id | BC4 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP F 260 |
| Chain | Residue |
| F | ARG87 |
| F | GLN103 |
| F | LEU104 |
| F | SER105 |
| F | GLN106 |
| F | ARG107 |
| F | TYR108 |
| F | ARG172 |
| F | HOH265 |
| F | HOH836 |
| G | HIS91 |
| G | GLU92 |
| G | ARG95 |
| G | ARG199 |
| G | FAD259 |
| site_id | BC5 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FAD G 259 |
| Chain | Residue |
| F | SER102 |
| F | GLN103 |
| F | SER105 |
| F | UFP260 |
| F | HOH853 |
| G | ARG95 |
| G | HIS96 |
| G | ARG97 |
| G | HIS98 |
| G | HIS194 |
| G | ARG199 |
| G | HIS203 |
| G | HOH273 |
| G | HOH641 |
| G | HOH656 |
| G | HOH928 |
| H | CYS43 |
| H | SER71 |
| H | GLU74 |
| H | HIS98 |
| H | ASN188 |
| H | ARG190 |
| H | FAD259 |
| site_id | BC6 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP G 260 |
| Chain | Residue |
| F | HIS91 |
| F | GLU92 |
| F | ARG95 |
| F | ARG199 |
| F | FAD259 |
| F | HOH358 |
| G | ARG87 |
| G | GLN103 |
| G | LEU104 |
| G | SER105 |
| G | GLN106 |
| G | ARG107 |
| G | TYR108 |
| G | ARG172 |
| G | HOH264 |
| site_id | BC7 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE FAD H 259 |
| Chain | Residue |
| E | SER102 |
| E | GLN103 |
| E | SER105 |
| E | TYR108 |
| E | UFP260 |
| E | HOH486 |
| G | CYS43 |
| G | SER71 |
| G | GLU74 |
| G | HIS98 |
| G | ASN188 |
| G | ARG190 |
| G | FAD259 |
| H | ARG95 |
| H | HIS96 |
| H | ARG97 |
| H | HIS98 |
| H | HIS194 |
| H | MET198 |
| H | ARG199 |
| H | HIS203 |
| H | HOH398 |
| H | HOH518 |
| H | HOH718 |
| site_id | BC8 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE UFP H 260 |
| Chain | Residue |
| E | HIS91 |
| E | GLU92 |
| E | ARG95 |
| E | ARG199 |
| E | FAD259 |
| E | HOH261 |
| H | ARG87 |
| H | GLN103 |
| H | LEU104 |
| H | SER105 |
| H | GLN106 |
| H | ARG107 |
| H | TYR108 |
| H | ARG172 |
| H | HOH293 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 8 |
| Details | ACT_SITE: Involved in ionization of N3 of dUMP, leading to its activation => ECO:0000255|HAMAP-Rule:MF_01408 |
| Chain | Residue | Details |
| A | ARG199 | |
| B | ARG199 | |
| C | ARG199 | |
| D | ARG199 | |
| E | ARG199 | |
| F | ARG199 | |
| G | ARG199 | |
| H | ARG199 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 40 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:16139296, ECO:0007744|PDB:2AF6, ECO:0007744|PDB:3GWC, ECO:0007744|PDB:3HZG |
| Chain | Residue | Details |
| A | SER71 | |
| B | HIS194 | |
| C | SER71 | |
| C | ARG95 | |
| C | GLN103 | |
| C | ASN188 | |
| C | HIS194 | |
| D | SER71 | |
| D | ARG95 | |
| D | GLN103 | |
| D | ASN188 | |
| A | ARG95 | |
| D | HIS194 | |
| E | SER71 | |
| E | ARG95 | |
| E | GLN103 | |
| E | ASN188 | |
| E | HIS194 | |
| F | SER71 | |
| F | ARG95 | |
| F | GLN103 | |
| F | ASN188 | |
| A | GLN103 | |
| F | HIS194 | |
| G | SER71 | |
| G | ARG95 | |
| G | GLN103 | |
| G | ASN188 | |
| G | HIS194 | |
| H | SER71 | |
| H | ARG95 | |
| H | GLN103 | |
| H | ASN188 | |
| A | ASN188 | |
| H | HIS194 | |
| A | HIS194 | |
| B | SER71 | |
| B | ARG95 | |
| B | GLN103 | |
| B | ASN188 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 16 |
| Details | BINDING: in other chain => ECO:0000305|PubMed:16139296, ECO:0007744|PDB:2AF6 |
| Chain | Residue | Details |
| A | ARG87 | |
| E | ARG172 | |
| F | ARG87 | |
| F | ARG172 | |
| G | ARG87 | |
| G | ARG172 | |
| H | ARG87 | |
| H | ARG172 | |
| A | ARG172 | |
| B | ARG87 | |
| B | ARG172 | |
| C | ARG87 | |
| C | ARG172 | |
| D | ARG87 | |
| D | ARG172 | |
| E | ARG87 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 16 |
| Details | BINDING: BINDING => ECO:0000305|PubMed:16139296, ECO:0007744|PDB:2AF6 |
| Chain | Residue | Details |
| A | GLU92 | |
| E | ARG199 | |
| F | GLU92 | |
| F | ARG199 | |
| G | GLU92 | |
| G | ARG199 | |
| H | GLU92 | |
| H | ARG199 | |
| A | ARG199 | |
| B | GLU92 | |
| B | ARG199 | |
| C | GLU92 | |
| C | ARG199 | |
| D | GLU92 | |
| D | ARG199 | |
| E | GLU92 |
