3FL9
Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with trimethoprim
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| 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 | 0046872 | molecular_function | metal ion binding |
| A | 0050661 | molecular_function | NADP binding |
| B | 0000166 | molecular_function | nucleotide 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 | 0046872 | molecular_function | metal ion binding |
| B | 0050661 | molecular_function | NADP binding |
| C | 0000166 | molecular_function | nucleotide 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 | 0046872 | molecular_function | metal ion binding |
| C | 0050661 | molecular_function | NADP binding |
| D | 0000166 | molecular_function | nucleotide 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 | 0046872 | molecular_function | metal ion binding |
| D | 0050661 | molecular_function | NADP binding |
| E | 0000166 | molecular_function | nucleotide 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 | 0046452 | biological_process | dihydrofolate metabolic process |
| E | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| E | 0046655 | biological_process | folic acid metabolic process |
| E | 0046872 | molecular_function | metal ion binding |
| E | 0050661 | molecular_function | NADP binding |
| F | 0000166 | molecular_function | nucleotide binding |
| F | 0004146 | molecular_function | dihydrofolate reductase activity |
| F | 0005829 | cellular_component | cytosol |
| F | 0006730 | biological_process | one-carbon metabolic process |
| F | 0016491 | molecular_function | oxidoreductase activity |
| F | 0046452 | biological_process | dihydrofolate metabolic process |
| F | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| F | 0046655 | biological_process | folic acid metabolic process |
| F | 0046872 | molecular_function | metal ion binding |
| F | 0050661 | molecular_function | NADP binding |
| G | 0000166 | molecular_function | nucleotide 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 | 0046452 | biological_process | dihydrofolate metabolic process |
| G | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| G | 0046655 | biological_process | folic acid metabolic process |
| G | 0046872 | molecular_function | metal ion binding |
| G | 0050661 | molecular_function | NADP binding |
| H | 0000166 | molecular_function | nucleotide binding |
| H | 0004146 | molecular_function | dihydrofolate reductase activity |
| H | 0005829 | cellular_component | cytosol |
| H | 0006730 | biological_process | one-carbon metabolic process |
| H | 0016491 | molecular_function | oxidoreductase activity |
| H | 0046452 | biological_process | dihydrofolate metabolic process |
| H | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| H | 0046655 | biological_process | folic acid metabolic process |
| H | 0046872 | molecular_function | metal ion binding |
| H | 0050661 | molecular_function | NADP binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CA A 300 |
| Chain | Residue |
| A | TYR108 |
| A | ASP110 |
| A | HOH198 |
| site_id | AC2 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE TOP A 200 |
| Chain | Residue |
| A | ALA50 |
| A | ILE51 |
| A | LEU55 |
| A | PHE96 |
| A | TYR102 |
| A | HOH248 |
| A | MET6 |
| A | VAL7 |
| A | ALA8 |
| A | LEU21 |
| A | GLU28 |
| A | VAL32 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CA B 300 |
| Chain | Residue |
| B | TYR108 |
| B | ASP110 |
| B | HOH175 |
| D | GLU147 |
| site_id | AC4 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE TOP B 200 |
| Chain | Residue |
| B | MET6 |
| B | VAL7 |
| B | ALA8 |
| B | ASN20 |
| B | LEU21 |
| B | GLU28 |
| B | LEU29 |
| B | VAL32 |
| B | ALA50 |
| B | ILE51 |
| B | PHE96 |
| B | HOH365 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CA C 300 |
| Chain | Residue |
| A | GLU147 |
| C | TYR108 |
| C | ASP110 |
| site_id | AC6 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE TOP C 200 |
| Chain | Residue |
| C | MET6 |
| C | VAL7 |
| C | ALA8 |
| C | LEU21 |
| C | GLU28 |
| C | LEU29 |
| C | VAL32 |
| C | ILE51 |
| C | PHE96 |
| C | HOH167 |
| site_id | AC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CA D 300 |
| Chain | Residue |
| D | TYR108 |
| D | ASP110 |
| site_id | AC8 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE TOP D 200 |
| Chain | Residue |
| D | MET6 |
| D | VAL7 |
| D | ALA8 |
| D | GLU28 |
| D | VAL32 |
| D | ALA50 |
| D | ILE51 |
| D | LEU55 |
| D | PHE96 |
| D | TYR102 |
| D | HOH370 |
| site_id | AC9 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CA E 300 |
| Chain | Residue |
| E | ASP110 |
| site_id | BC1 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE TOP E 200 |
| Chain | Residue |
| E | MET6 |
| E | VAL7 |
| E | ALA8 |
| E | LEU21 |
| E | GLU28 |
| E | LEU29 |
| E | VAL32 |
| E | ILE51 |
| E | LEU55 |
| E | PHE96 |
| E | THR115 |
| site_id | BC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CA F 300 |
| Chain | Residue |
| F | TYR108 |
| F | ASP110 |
| F | HOH268 |
| site_id | BC3 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE TOP F 200 |
| Chain | Residue |
| F | MET6 |
| F | VAL7 |
| F | ALA8 |
| F | ASN20 |
| F | LEU21 |
| F | GLU28 |
| F | VAL32 |
| F | ILE51 |
| F | PHE96 |
| site_id | BC4 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CA G 300 |
| Chain | Residue |
| G | ASP110 |
| site_id | BC5 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE TOP G 200 |
| Chain | Residue |
| G | MET6 |
| G | VAL7 |
| G | ALA8 |
| G | LEU21 |
| G | GLU28 |
| G | LEU29 |
| G | VAL32 |
| G | LEU55 |
| G | PHE96 |
| G | TYR102 |
| G | THR115 |
| site_id | BC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CA H 300 |
| Chain | Residue |
| F | GLU147 |
| H | TYR108 |
| H | ASP110 |
| site_id | BC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE TOP H 200 |
| Chain | Residue |
| H | GLU28 |
| H | LEU29 |
| H | VAL32 |
| H | LEU55 |
| H | PHE96 |
| H | THR115 |
| H | MET6 |
| H | VAL7 |
| H | ALA8 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. VIGkdnnLPWrlps.ElqyVkktT |
| Chain | Residue | Details |
| A | VAL14-THR36 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| A | GLU28 | |
| A | LEU21 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| B | GLU28 | |
| B | LEU21 |
| site_id | CSA3 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| C | GLU28 | |
| C | LEU21 |
| site_id | CSA4 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| D | GLU28 | |
| D | LEU21 |
| site_id | CSA5 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| E | GLU28 | |
| E | LEU21 |
| site_id | CSA6 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| F | GLU28 | |
| F | LEU21 |
| site_id | CSA7 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| G | GLU28 | |
| G | LEU21 |
| site_id | CSA8 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| H | GLU28 | |
| H | LEU21 |
