4M2X
Mycobacterium tuberculosis dihydrofolate reductase complexed with trimetrexate (TMQ)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004146 | molecular_function | dihydrofolate reductase activity |
| A | 0005829 | cellular_component | cytosol |
| A | 0006730 | biological_process | one-carbon metabolic process |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0044281 | biological_process | small molecule metabolic process |
| A | 0046452 | biological_process | dihydrofolate metabolic process |
| A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| A | 0046655 | biological_process | folic acid metabolic process |
| A | 0050661 | molecular_function | NADP binding |
| A | 0070401 | molecular_function | NADP+ binding |
| C | 0004146 | molecular_function | dihydrofolate reductase activity |
| C | 0005829 | cellular_component | cytosol |
| C | 0006730 | biological_process | one-carbon metabolic process |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0044281 | biological_process | small molecule metabolic process |
| C | 0046452 | biological_process | dihydrofolate metabolic process |
| C | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| C | 0046655 | biological_process | folic acid metabolic process |
| C | 0050661 | molecular_function | NADP binding |
| C | 0070401 | molecular_function | NADP+ binding |
| E | 0004146 | molecular_function | dihydrofolate reductase activity |
| E | 0005829 | cellular_component | cytosol |
| E | 0006730 | biological_process | one-carbon metabolic process |
| E | 0016491 | molecular_function | oxidoreductase activity |
| E | 0044281 | biological_process | small molecule metabolic process |
| E | 0046452 | biological_process | dihydrofolate metabolic process |
| E | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| E | 0046655 | biological_process | folic acid metabolic process |
| E | 0050661 | molecular_function | NADP binding |
| E | 0070401 | molecular_function | NADP+ binding |
| G | 0004146 | molecular_function | dihydrofolate reductase activity |
| G | 0005829 | cellular_component | cytosol |
| G | 0006730 | biological_process | one-carbon metabolic process |
| G | 0016491 | molecular_function | oxidoreductase activity |
| G | 0044281 | biological_process | small molecule metabolic process |
| G | 0046452 | biological_process | dihydrofolate metabolic process |
| G | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| G | 0046655 | biological_process | folic acid metabolic process |
| G | 0050661 | molecular_function | NADP binding |
| G | 0070401 | molecular_function | NADP+ binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 31 |
| Details | BINDING SITE FOR RESIDUE NDP A 201 |
| Chain | Residue |
| A | TRP6 |
| A | ARG45 |
| A | THR46 |
| A | SER49 |
| A | LEU65 |
| A | SER66 |
| A | ARG67 |
| A | GLN68 |
| A | GLY80 |
| A | ILE94 |
| A | GLY95 |
| A | ALA7 |
| A | GLY96 |
| A | GLY97 |
| A | GLN98 |
| A | VAL99 |
| A | TYR100 |
| A | LEU102 |
| A | ALA126 |
| A | HIS157 |
| A | TMQ202 |
| A | ACT207 |
| A | ILE14 |
| A | PO4209 |
| A | HOH312 |
| A | GLY15 |
| A | GLY18 |
| A | ASP19 |
| A | ILE20 |
| A | GLY43 |
| A | ARG44 |
| site_id | AC2 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE TMQ A 202 |
| Chain | Residue |
| A | ILE5 |
| A | TRP6 |
| A | ALA7 |
| A | ILE20 |
| A | ARG23 |
| A | ASP27 |
| A | GLN28 |
| A | PHE31 |
| A | LEU50 |
| A | PRO51 |
| A | ILE94 |
| A | TYR100 |
| A | THR113 |
| A | NDP201 |
| A | ACT203 |
| A | HOH301 |
| A | HOH312 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE ACT A 203 |
| Chain | Residue |
| A | TRP22 |
| A | ARG23 |
| A | LEU24 |
| A | ASP27 |
| A | GLN28 |
| A | TMQ202 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE ACT A 204 |
| Chain | Residue |
| A | THR10 |
| A | GLU114 |
| A | ARG152 |
| G | ALA123 |
| G | GLY124 |
| G | ASP125 |
| G | ACT205 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE ACT A 205 |
| Chain | Residue |
| A | GLN98 |
| A | ACT207 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT A 206 |
| Chain | Residue |
| A | GLY137 |
| A | THR139 |
| G | ARG121 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT A 207 |
| Chain | Residue |
| A | GLY124 |
| A | NDP201 |
| A | ACT205 |
| A | PO4209 |
| G | ACT204 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 208 |
| Chain | Residue |
| A | ARG16 |
| A | ASP19 |
| A | ILE20 |
| A | PRO21 |
| site_id | AC9 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 A 209 |
| Chain | Residue |
| A | GLY15 |
| A | ARG16 |
| A | GLY17 |
| A | GLY18 |
| A | ARG45 |
| A | GLY124 |
| A | ALA126 |
| A | NDP201 |
| A | ACT207 |
| site_id | BC1 |
| Number of Residues | 31 |
| Details | BINDING SITE FOR RESIDUE NDP C 201 |
| Chain | Residue |
| C | ARG67 |
| C | GLN68 |
| C | GLY80 |
| C | ILE94 |
| C | GLY95 |
| C | GLY96 |
| C | GLY97 |
| C | GLN98 |
| C | VAL99 |
| C | LEU102 |
| C | ALA126 |
| C | ARG136 |
| C | HIS157 |
| C | TMQ202 |
| C | ACT204 |
| C | ACT206 |
| C | TRP6 |
| C | ALA7 |
| C | ILE14 |
| C | GLY15 |
| C | ARG16 |
| C | GLY18 |
| C | ASP19 |
| C | ILE20 |
| C | GLY43 |
| C | ARG44 |
| C | ARG45 |
| C | THR46 |
| C | SER49 |
| C | LEU65 |
| C | SER66 |
| site_id | BC2 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE TMQ C 202 |
| Chain | Residue |
| C | ILE5 |
| C | TRP6 |
| C | ALA7 |
| C | ILE20 |
| C | ARG23 |
| C | ASP27 |
| C | GLN28 |
| C | PHE31 |
| C | LEU50 |
| C | PRO51 |
| C | LEU57 |
| C | ILE94 |
| C | TYR100 |
| C | THR113 |
| C | NDP201 |
| C | HOH309 |
| site_id | BC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT C 203 |
| Chain | Residue |
| C | TRP22 |
| C | LEU24 |
| C | ASP27 |
| site_id | BC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE ACT C 204 |
| Chain | Residue |
| C | GLY18 |
| C | NDP201 |
| site_id | BC5 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE ACT C 205 |
| Chain | Residue |
| C | MET1 |
| site_id | BC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT C 206 |
| Chain | Residue |
| C | GLN98 |
| C | GLY124 |
| C | ASP125 |
| C | ALA126 |
| C | NDP201 |
| site_id | BC7 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT C 207 |
| Chain | Residue |
| C | LEU131 |
| C | ASP132 |
| E | ARG121 |
| site_id | BC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE ACT C 208 |
| Chain | Residue |
| C | ARG44 |
| C | ASP48 |
| C | GLN68 |
| C | ARG109 |
| C | HIS157 |
| C | HOH301 |
| C | HOH304 |
| site_id | BC9 |
| Number of Residues | 30 |
| Details | BINDING SITE FOR RESIDUE NDP E 201 |
| Chain | Residue |
| E | TRP6 |
| E | ALA7 |
| E | ILE14 |
| E | GLY15 |
| E | GLY18 |
| E | ASP19 |
| E | ILE20 |
| E | GLY43 |
| E | ARG44 |
| E | ARG45 |
| E | THR46 |
| E | SER49 |
| E | LEU65 |
| E | SER66 |
| E | ARG67 |
| E | GLN68 |
| E | GLY80 |
| E | ILE94 |
| E | GLY95 |
| E | GLY96 |
| E | GLY97 |
| E | GLN98 |
| E | VAL99 |
| E | ALA126 |
| E | HIS157 |
| E | TMQ202 |
| E | ACT205 |
| E | HOH303 |
| E | HOH318 |
| E | HOH326 |
| site_id | CC1 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE TMQ E 202 |
| Chain | Residue |
| E | ILE5 |
| E | TRP6 |
| E | ALA7 |
| E | ILE20 |
| E | ARG23 |
| E | ASP27 |
| E | GLN28 |
| E | PHE31 |
| E | LEU50 |
| E | PRO51 |
| E | LEU57 |
| E | ILE94 |
| E | TYR100 |
| E | THR113 |
| E | NDP201 |
| E | ACT203 |
| E | HOH303 |
| E | HOH305 |
| E | HOH325 |
| site_id | CC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT E 203 |
| Chain | Residue |
| E | LEU24 |
| E | ASP27 |
| E | GLN28 |
| E | TMQ202 |
| site_id | CC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT E 204 |
| Chain | Residue |
| A | LYS53 |
| E | PRO105 |
| E | ASP132 |
| E | ARG158 |
| site_id | CC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT E 205 |
| Chain | Residue |
| E | GLY17 |
| E | GLY18 |
| E | GLY124 |
| E | NDP201 |
| site_id | CC5 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE ACT E 206 |
| Chain | Residue |
| E | LEU127 |
| site_id | CC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT E 207 |
| Chain | Residue |
| C | ARG150 |
| E | GLU122 |
| G | GLY37 |
| G | GLY59 |
| site_id | CC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT E 208 |
| Chain | Residue |
| E | ILE34 |
| E | HIS38 |
| E | GLU90 |
| E | ARG109 |
| site_id | CC8 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NDP G 201 |
| Chain | Residue |
| G | TRP6 |
| G | ALA7 |
| G | ILE14 |
| G | GLY15 |
| G | ARG16 |
| G | GLY18 |
| G | ASP19 |
| G | ILE20 |
| G | GLY43 |
| G | ARG44 |
| G | ARG45 |
| G | THR46 |
| G | SER49 |
| G | LEU65 |
| G | SER66 |
| G | ARG67 |
| G | GLN68 |
| G | GLY80 |
| G | ILE94 |
| G | GLY95 |
| G | GLY96 |
| G | GLY97 |
| G | GLN98 |
| G | VAL99 |
| G | TYR100 |
| G | LEU102 |
| G | ALA126 |
| G | ARG136 |
| G | HIS157 |
| G | TMQ202 |
| G | ACT203 |
| G | ACT206 |
| G | HOH311 |
| site_id | CC9 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE TMQ G 202 |
| Chain | Residue |
| G | ILE5 |
| G | TRP6 |
| G | ALA7 |
| G | ILE20 |
| G | ASP27 |
| G | GLN28 |
| G | PHE31 |
| G | LEU50 |
| G | PRO51 |
| G | ILE94 |
| G | TYR100 |
| G | THR113 |
| G | NDP201 |
| G | HOH303 |
| G | HOH311 |
| site_id | DC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE ACT G 203 |
| Chain | Residue |
| G | GLY15 |
| G | ARG16 |
| G | GLY17 |
| G | GLY18 |
| G | GLY124 |
| G | NDP201 |
| site_id | DC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE ACT G 204 |
| Chain | Residue |
| A | ALA123 |
| A | GLY124 |
| A | ASP125 |
| A | LEU127 |
| A | ACT207 |
| G | GLU114 |
| G | ARG152 |
| site_id | DC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT G 205 |
| Chain | Residue |
| A | ACT204 |
| G | GLY97 |
| G | ALA126 |
| G | LEU127 |
| G | ACT206 |
| site_id | DC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT G 206 |
| Chain | Residue |
| G | GLN98 |
| G | ALA126 |
| G | NDP201 |
| G | ACT205 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. VIGrggdIPWrlpe.DqahFreiT |
| Chain | Residue | Details |
| A | VAL13-THR35 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 100 |
| Details | Binding site: {} |
| Chain | Residue | Details |
