6DDS
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid
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 | 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 |
| B | 0004146 | molecular_function | dihydrofolate reductase activity |
| B | 0005829 | cellular_component | cytosol |
| B | 0006730 | biological_process | one-carbon metabolic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0046452 | biological_process | dihydrofolate metabolic process |
| B | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| B | 0046655 | biological_process | folic acid metabolic process |
| B | 0050661 | molecular_function | NADP binding |
| B | 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 | 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 |
| D | 0004146 | molecular_function | dihydrofolate reductase activity |
| D | 0005829 | cellular_component | cytosol |
| D | 0006730 | biological_process | one-carbon metabolic process |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0046452 | biological_process | dihydrofolate metabolic process |
| D | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| D | 0046655 | biological_process | folic acid metabolic process |
| D | 0050661 | molecular_function | NADP binding |
| D | 0070401 | molecular_function | NADP+ binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 32 |
| Details | binding site for residue NDP A 201 |
| Chain | Residue |
| A | TRP6 |
| A | ARG45 |
| A | THR46 |
| A | LEU65 |
| A | SER66 |
| A | ARG67 |
| A | GLY80 |
| A | ILE94 |
| A | GLY96 |
| A | GLY97 |
| A | GLN98 |
| A | ALA7 |
| A | VAL99 |
| A | TYR100 |
| A | LEU102 |
| A | U75202 |
| A | HOH308 |
| A | HOH322 |
| A | HOH340 |
| A | HOH344 |
| A | HOH365 |
| A | HOH372 |
| A | ILE14 |
| A | HOH376 |
| A | HOH378 |
| A | HOH393 |
| A | GLY15 |
| A | GLY18 |
| A | ASP19 |
| A | ILE20 |
| A | GLY43 |
| A | ARG44 |
| site_id | AC2 |
| Number of Residues | 17 |
| Details | binding site for residue U75 A 202 |
| Chain | Residue |
| A | ILE5 |
| A | TRP6 |
| A | ALA7 |
| A | ASP27 |
| A | PHE31 |
| A | ARG32 |
| A | SER49 |
| A | LEU50 |
| A | PRO51 |
| A | LEU57 |
| A | ARG60 |
| A | ILE94 |
| A | TYR100 |
| A | NDP201 |
| A | HOH327 |
| A | HOH381 |
| A | HOH382 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | binding site for residue ACT A 203 |
| Chain | Residue |
| A | TRP47 |
| A | ARG55 |
| A | ALA73 |
| A | SER74 |
| A | HOH330 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | binding site for residue NA A 204 |
| Chain | Residue |
| A | GLY140 |
| A | ARG143 |
| A | HOH301 |
| A | HOH362 |
| C | LYS53 |
| C | HOH389 |
| site_id | AC5 |
| Number of Residues | 33 |
| Details | binding site for residue NDP B 201 |
| Chain | Residue |
| B | TRP6 |
| B | ALA7 |
| B | ILE14 |
| B | GLY15 |
| B | GLY18 |
| B | ASP19 |
| B | ILE20 |
| B | GLY43 |
| B | ARG44 |
| B | ARG45 |
| B | THR46 |
| B | LEU65 |
| B | SER66 |
| B | ARG67 |
| B | GLY80 |
| B | ILE94 |
| B | GLY96 |
| B | GLY97 |
| B | GLN98 |
| B | VAL99 |
| B | TYR100 |
| B | LEU102 |
| B | U75202 |
| B | HOH307 |
| B | HOH311 |
| B | HOH331 |
| B | HOH343 |
| B | HOH346 |
| B | HOH348 |
| B | HOH351 |
| B | HOH355 |
| B | HOH358 |
| B | HOH394 |
| site_id | AC6 |
| Number of Residues | 18 |
| Details | binding site for residue U75 B 202 |
| Chain | Residue |
| B | ARG32 |
| B | SER49 |
| B | LEU50 |
| B | PRO51 |
| B | LEU57 |
| B | ARG60 |
| B | ILE94 |
| B | TYR100 |
| B | NDP201 |
| B | HOH336 |
| B | HOH359 |
| B | HOH400 |
| B | ILE5 |
| B | TRP6 |
| B | ALA7 |
| B | ASP27 |
| B | GLN28 |
| B | PHE31 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | binding site for residue GOL B 203 |
| Chain | Residue |
| B | TRP47 |
| B | ARG55 |
| B | ALA73 |
| B | SER74 |
| B | HOH308 |
| B | HOH365 |
| D | ARG146 |
| site_id | AC8 |
| Number of Residues | 32 |
| Details | binding site for residue NDP C 201 |
| Chain | Residue |
| C | TRP6 |
| C | ALA7 |
| C | ILE14 |
| C | GLY15 |
| C | GLY18 |
| C | ASP19 |
| C | ILE20 |
| C | GLY43 |
| C | ARG44 |
| C | ARG45 |
| C | THR46 |
| C | LEU65 |
| C | SER66 |
| C | ARG67 |
| C | GLY80 |
| C | ILE94 |
| C | GLY96 |
| C | GLY97 |
| C | GLN98 |
| C | VAL99 |
| C | TYR100 |
| C | LEU102 |
| C | U75202 |
| C | HOH312 |
| C | HOH330 |
| C | HOH338 |
| C | HOH351 |
| C | HOH355 |
| C | HOH357 |
| C | HOH367 |
| C | HOH370 |
| C | HOH371 |
| site_id | AC9 |
| Number of Residues | 17 |
| Details | binding site for residue U75 C 202 |
| Chain | Residue |
| C | ILE5 |
| C | TRP6 |
| C | ALA7 |
| C | ASP27 |
| C | PHE31 |
| C | ARG32 |
| C | SER49 |
| C | LEU50 |
| C | PRO51 |
| C | LEU57 |
| C | ARG60 |
| C | ILE94 |
| C | TYR100 |
| C | NDP201 |
| C | HOH316 |
| C | HOH366 |
| C | HOH368 |
| site_id | AD1 |
| Number of Residues | 3 |
| Details | binding site for residue GOL C 203 |
| Chain | Residue |
| B | ARG121 |
| C | TRP142 |
| C | ARG152 |
| site_id | AD2 |
| Number of Residues | 7 |
| Details | binding site for residue GOL C 204 |
| Chain | Residue |
| B | ARG61 |
| B | THR87 |
| B | HOH306 |
| C | THR108 |
| C | SER159 |
| C | HOH302 |
| C | HOH306 |
| site_id | AD3 |
| Number of Residues | 30 |
| Details | binding site for residue NDP D 201 |
| Chain | Residue |
| D | TRP6 |
| D | ALA7 |
| D | ILE14 |
| D | GLY18 |
| D | ASP19 |
| D | ILE20 |
| D | GLY43 |
| D | ARG44 |
| D | ARG45 |
| D | THR46 |
| D | LEU65 |
| D | SER66 |
| D | ARG67 |
| D | GLY80 |
| D | ILE94 |
| D | GLY96 |
| D | GLY97 |
| D | GLN98 |
| D | VAL99 |
| D | TYR100 |
| D | LEU102 |
| D | U75202 |
| D | HOH308 |
| D | HOH309 |
| D | HOH326 |
| D | HOH337 |
| D | HOH343 |
| D | HOH355 |
| D | HOH359 |
| D | HOH397 |
| site_id | AD4 |
| Number of Residues | 16 |
| Details | binding site for residue U75 D 202 |
| Chain | Residue |
| D | ILE5 |
| D | TRP6 |
| D | ALA7 |
| D | ASP27 |
| D | PHE31 |
| D | ARG32 |
| D | SER49 |
| D | LEU50 |
| D | PRO51 |
| D | LEU57 |
| D | ARG60 |
| D | ILE94 |
| D | TYR100 |
| D | NDP201 |
| D | HOH328 |
| D | HOH377 |
| site_id | AD5 |
| Number of Residues | 6 |
| Details | binding site for residue GOL D 203 |
| Chain | Residue |
| D | TRP47 |
| D | ARG55 |
| D | MET72 |
| D | ALA73 |
| D | SER74 |
| D | HOH368 |
| site_id | AD6 |
| Number of Residues | 2 |
| Details | binding site for residue GOL D 204 |
| Chain | Residue |
| D | ARG44 |
| D | ARG45 |
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 | 48 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ILE5 | |
| A | ILE94 | |
| A | TYR100 | |
| A | THR113 | |
| B | ILE5 | |
| B | TRP6 | |
| B | ILE14 | |
| B | ASP27 | |
| B | ARG32 | |
| B | GLY43 | |
| B | ARG60 | |
| A | TRP6 | |
| B | LEU65 | |
| B | GLY80 | |
| B | ILE94 | |
| B | TYR100 | |
| B | THR113 | |
| C | ILE5 | |
| C | TRP6 | |
| C | ILE14 | |
| C | ASP27 | |
| C | ARG32 | |
| A | ILE14 | |
| C | GLY43 | |
| C | ARG60 | |
| C | LEU65 | |
| C | GLY80 | |
| C | ILE94 | |
| C | TYR100 | |
| C | THR113 | |
| D | ILE5 | |
| D | TRP6 | |
| D | ILE14 | |
| A | ASP27 | |
| D | ASP27 | |
| D | ARG32 | |
| D | GLY43 | |
| D | ARG60 | |
| D | LEU65 | |
| D | GLY80 | |
| D | ILE94 | |
| D | TYR100 | |
| D | THR113 | |
| A | ARG32 | |
| A | GLY43 | |
| A | ARG60 | |
| A | LEU65 | |
| A | GLY80 |
