3FL8
Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with RAB1, a TMP-dihydrophthalazine derivative
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 | 6 |
| Details | BINDING SITE FOR RESIDUE CA A 300 |
| Chain | Residue |
| A | TYR108 |
| A | ASP110 |
| A | HOH178 |
| A | HOH209 |
| A | HOH266 |
| E | GLU147 |
| site_id | AC2 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE RAR A 200 |
| Chain | Residue |
| A | ASN19 |
| A | LEU21 |
| A | GLU28 |
| A | LEU29 |
| A | VAL32 |
| A | ILE51 |
| A | LEU55 |
| A | PRO56 |
| A | ARG58 |
| A | PHE96 |
| A | TYR102 |
| A | MET6 |
| A | VAL7 |
| A | ALA8 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA B 300 |
| Chain | Residue |
| B | TYR108 |
| B | ASP110 |
| B | HOH168 |
| B | HOH186 |
| B | HOH204 |
| H | GLU147 |
| site_id | AC4 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE RAR B 200 |
| Chain | Residue |
| B | MET6 |
| B | VAL7 |
| B | ALA8 |
| B | LEU21 |
| B | GLU28 |
| B | VAL32 |
| B | ILE51 |
| B | LEU55 |
| B | ARG58 |
| B | PHE96 |
| B | TYR102 |
| B | HOH313 |
| B | HOH904 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA C 300 |
| Chain | Residue |
| A | GLU147 |
| C | TYR108 |
| C | ASP110 |
| C | HOH168 |
| C | HOH175 |
| C | HOH183 |
| site_id | AC6 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE RAR C 200 |
| Chain | Residue |
| C | MET6 |
| C | VAL7 |
| C | ALA8 |
| C | ASN19 |
| C | LEU21 |
| C | GLU28 |
| C | LEU29 |
| C | GLN30 |
| C | VAL32 |
| C | LYS33 |
| C | ILE51 |
| C | LEU55 |
| C | PRO56 |
| C | ARG58 |
| C | PHE96 |
| C | TYR102 |
| C | THR115 |
| C | HOH942 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA D 300 |
| Chain | Residue |
| C | GLU147 |
| D | TYR108 |
| D | ASP110 |
| D | HOH171 |
| D | HOH461 |
| D | HOH1241 |
| site_id | AC8 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE RAR D 200 |
| Chain | Residue |
| D | MET6 |
| D | VAL7 |
| D | ALA8 |
| D | LEU21 |
| D | GLU28 |
| D | LEU29 |
| D | VAL32 |
| D | ILE51 |
| D | ARG53 |
| D | LEU55 |
| D | PRO56 |
| D | ARG58 |
| D | PHE96 |
| D | TYR102 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA E 300 |
| Chain | Residue |
| D | GLU147 |
| D | HOH177 |
| E | TYR108 |
| E | ASP110 |
| E | HOH167 |
| E | HOH201 |
| site_id | BC1 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE RAR E 200 |
| Chain | Residue |
| E | ARG58 |
| E | PHE96 |
| E | TYR102 |
| E | MET6 |
| E | VAL7 |
| E | ALA8 |
| E | LEU21 |
| E | GLU28 |
| E | LEU29 |
| E | VAL32 |
| E | ILE51 |
| E | ARG53 |
| E | LEU55 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA F 300 |
| Chain | Residue |
| F | TYR108 |
| F | ASP110 |
| F | HOH174 |
| F | HOH452 |
| F | HOH755 |
| G | GLU147 |
| site_id | BC3 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE RAR F 200 |
| Chain | Residue |
| F | MET6 |
| F | VAL7 |
| F | ALA8 |
| F | LEU21 |
| F | GLU28 |
| F | LEU29 |
| F | VAL32 |
| F | ILE51 |
| F | ARG53 |
| F | LEU55 |
| F | PRO56 |
| F | ARG58 |
| F | PHE96 |
| F | TYR102 |
| F | HOH941 |
| site_id | BC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA G 300 |
| Chain | Residue |
| F | GLU147 |
| G | TYR108 |
| G | ASP110 |
| G | HOH173 |
| G | HOH174 |
| G | HOH179 |
| site_id | BC5 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE RAR G 200 |
| Chain | Residue |
| G | MET6 |
| G | VAL7 |
| G | ALA8 |
| G | ASN19 |
| G | LEU21 |
| G | GLU28 |
| G | VAL32 |
| G | ALA50 |
| G | ILE51 |
| G | ARG53 |
| G | LEU55 |
| G | PHE96 |
| G | TYR102 |
| G | THR115 |
| G | HOH195 |
| site_id | BC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA H 300 |
| Chain | Residue |
| B | GLU147 |
| H | TYR108 |
| H | ASP110 |
| H | HOH169 |
| H | HOH203 |
| H | HOH478 |
| site_id | BC7 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE RAR H 200 |
| Chain | Residue |
| H | MET6 |
| H | VAL7 |
| H | ALA8 |
| H | LEU21 |
| H | GLU28 |
| H | LEU29 |
| H | GLN30 |
| H | VAL32 |
| H | ALA50 |
| H | ILE51 |
| H | LEU55 |
| H | PRO56 |
| H | ARG58 |
| H | PHE96 |
| H | TYR102 |
| H | HOH761 |
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 |
