3IA4
Moritella profunda dihydrofolate reductase (DHFR) in complex with NADPH and methotrexate (MTX)
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 | 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 |
| 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 | 0044281 | biological_process | small molecule metabolic process |
| 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 | 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 | 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 |
| 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 | 0044281 | biological_process | small molecule metabolic process |
| 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 | 33 |
| Details | BINDING SITE FOR RESIDUE NDP A 163 |
| Chain | Residue |
| A | ALA7 |
| A | THR47 |
| A | LEU63 |
| A | SER64 |
| A | ARG65 |
| A | ALA78 |
| A | ILE96 |
| A | GLY98 |
| A | ALA99 |
| A | THR100 |
| A | ILE101 |
| A | ALA8 |
| A | TYR102 |
| A | GLN104 |
| A | THR125 |
| A | MTX164 |
| A | HOH165 |
| A | HOH188 |
| A | HOH201 |
| A | HOH222 |
| A | HOH304 |
| A | HOH306 |
| A | ILE15 |
| A | HOH425 |
| A | HOH796 |
| B | ARG65 |
| B | NDP163 |
| A | GLY16 |
| A | ASN19 |
| A | LYS20 |
| A | GLY44 |
| A | ARG45 |
| A | ASN46 |
| site_id | AC2 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE MTX A 164 |
| Chain | Residue |
| A | ILE6 |
| A | ALA7 |
| A | ALA8 |
| A | MET21 |
| A | GLU28 |
| A | LEU29 |
| A | GLN30 |
| A | PHE32 |
| A | LYS33 |
| A | ILE51 |
| A | ARG53 |
| A | ARG58 |
| A | ILE96 |
| A | TYR102 |
| A | THR115 |
| A | NDP163 |
| A | HOH170 |
| A | HOH182 |
| A | HOH387 |
| A | HOH425 |
| A | HOH770 |
| A | HOH774 |
| site_id | AC3 |
| Number of Residues | 34 |
| Details | BINDING SITE FOR RESIDUE NDP B 163 |
| Chain | Residue |
| A | ARG65 |
| A | NDP163 |
| B | ALA7 |
| B | ALA8 |
| B | ILE15 |
| B | GLY16 |
| B | ASN19 |
| B | LYS20 |
| B | MET21 |
| B | TRP23 |
| B | GLY44 |
| B | ARG45 |
| B | ASN46 |
| B | THR47 |
| B | SER50 |
| B | LEU63 |
| B | SER64 |
| B | ARG65 |
| B | ALA78 |
| B | LEU80 |
| B | ILE96 |
| B | GLY98 |
| B | ALA99 |
| B | THR100 |
| B | ILE101 |
| B | TYR102 |
| B | GLN104 |
| B | MTX164 |
| B | HOH216 |
| B | HOH217 |
| B | HOH225 |
| B | HOH276 |
| B | HOH522 |
| B | HOH616 |
| site_id | AC4 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE MTX B 164 |
| Chain | Residue |
| B | ARG58 |
| B | ILE96 |
| B | TYR102 |
| B | NDP163 |
| B | HOH171 |
| B | HOH249 |
| B | HOH438 |
| B | HOH658 |
| B | HOH668 |
| B | HOH793 |
| B | ILE6 |
| B | ALA7 |
| B | ALA8 |
| B | MET21 |
| B | GLU28 |
| B | LEU29 |
| B | PHE32 |
| B | LYS33 |
| B | ILE51 |
| B | ARG53 |
| site_id | AC5 |
| Number of Residues | 34 |
| Details | BINDING SITE FOR RESIDUE NDP C 163 |
| Chain | Residue |
| C | ALA7 |
| C | ALA8 |
| C | ILE15 |
| C | GLY16 |
| C | ASN19 |
| C | LYS20 |
| C | MET21 |
| C | GLY44 |
| C | ARG45 |
| C | ASN46 |
| C | THR47 |
| C | SER50 |
| C | LEU63 |
| C | SER64 |
| C | ARG65 |
| C | ALA78 |
| C | ILE96 |
| C | GLY98 |
| C | ALA99 |
| C | THR100 |
| C | ILE101 |
| C | TYR102 |
| C | GLN104 |
| C | THR125 |
| C | MTX164 |
| C | HOH165 |
| C | HOH166 |
| C | HOH207 |
| C | HOH219 |
| C | HOH281 |
| C | HOH460 |
| C | HOH812 |
| D | ARG65 |
| D | NDP163 |
| site_id | AC6 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE MTX C 164 |
| Chain | Residue |
| C | ILE6 |
| C | ALA7 |
| C | MET21 |
| C | GLU28 |
| C | LEU29 |
| C | PHE32 |
| C | LYS33 |
| C | ILE51 |
| C | ARG53 |
| C | ARG58 |
| C | ILE96 |
| C | TYR102 |
| C | NDP163 |
| C | HOH212 |
| C | HOH327 |
| C | HOH497 |
| C | HOH709 |
| site_id | AC7 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NDP D 163 |
| Chain | Residue |
| C | ARG65 |
| C | NDP163 |
| C | HOH224 |
| D | ALA7 |
| D | ALA8 |
| D | ILE15 |
| D | GLY16 |
| D | ASN19 |
| D | LYS20 |
| D | MET21 |
| D | GLY44 |
| D | ARG45 |
| D | ASN46 |
| D | THR47 |
| D | SER50 |
| D | LEU63 |
| D | SER64 |
| D | ARG65 |
| D | ALA78 |
| D | LEU80 |
| D | ILE96 |
| D | GLY98 |
| D | ALA99 |
| D | THR100 |
| D | ILE101 |
| D | TYR102 |
| D | GLN104 |
| D | MTX164 |
| D | HOH165 |
| D | HOH183 |
| D | HOH195 |
| D | HOH240 |
| D | HOH262 |
| site_id | AC8 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE MTX D 164 |
| Chain | Residue |
| D | ILE6 |
| D | ALA7 |
| D | ALA8 |
| D | MET21 |
| D | GLU28 |
| D | LEU29 |
| D | PHE32 |
| D | LYS33 |
| D | ILE51 |
| D | ARG53 |
| D | ARG58 |
| D | ILE96 |
| D | TYR102 |
| D | NDP163 |
| D | HOH201 |
| D | HOH287 |
| D | HOH478 |
| D | HOH718 |
| D | HOH907 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. VIGldnkMPWhlpa.ElqlFkraT |
| Chain | Residue | Details |
| A | VAL14-THR36 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 7 |
| Details | Annotated By Reference To The Literature 1ra2 |
| Chain | Residue | Details |
| A | ILE6 | |
| A | GLU28 | |
| A | MET21 | |
| A | PHE32 | |
| A | ILE96 | |
| A | LEU55 | |
| A | LEU29 |
| site_id | CSA2 |
| Number of Residues | 7 |
| Details | Annotated By Reference To The Literature 1ra2 |
| Chain | Residue | Details |
| B | ILE6 | |
| B | GLU28 | |
| B | MET21 | |
| B | PHE32 | |
| B | ILE96 | |
| B | LEU55 | |
| B | LEU29 |
| site_id | CSA3 |
| Number of Residues | 7 |
| Details | Annotated By Reference To The Literature 1ra2 |
| Chain | Residue | Details |
| C | ILE6 | |
| C | GLU28 | |
| C | MET21 | |
| C | PHE32 | |
| C | ILE96 | |
| C | LEU55 | |
| C | LEU29 |
| site_id | CSA4 |
| Number of Residues | 7 |
| Details | Annotated By Reference To The Literature 1ra2 |
| Chain | Residue | Details |
| D | ILE6 | |
| D | GLU28 | |
| D | MET21 | |
| D | PHE32 | |
| D | ILE96 | |
| D | LEU55 | |
| D | LEU29 |
