7KM8
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001914, orthorhombic crystal from
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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 38 |
| Details | binding site for residue NAP A 201 |
| Chain | Residue |
| A | TRP8 |
| A | ARG46 |
| A | ARG47 |
| A | THR48 |
| A | SER51 |
| A | VAL67 |
| A | THR68 |
| A | ARG69 |
| A | GLN70 |
| A | GLY82 |
| A | ILE100 |
| A | ALA9 |
| A | GLY102 |
| A | ALA103 |
| A | GLN104 |
| A | ILE105 |
| A | TYR106 |
| A | LEU108 |
| A | ALA132 |
| A | WPD202 |
| A | HOH328 |
| A | HOH333 |
| A | ILE16 |
| A | HOH334 |
| A | HOH342 |
| A | HOH344 |
| A | HOH346 |
| A | HOH361 |
| A | HOH369 |
| A | HOH383 |
| A | HOH424 |
| A | HOH448 |
| A | GLY17 |
| A | ARG18 |
| A | GLY20 |
| A | GLY21 |
| A | ILE22 |
| A | GLY45 |
| site_id | AC2 |
| Number of Residues | 18 |
| Details | binding site for residue WPD A 202 |
| Chain | Residue |
| A | ILE7 |
| A | TRP8 |
| A | ILE22 |
| A | ASP29 |
| A | LEU30 |
| A | PHE33 |
| A | LYS34 |
| A | LEU52 |
| A | PRO53 |
| A | LEU59 |
| A | ARG62 |
| A | ILE100 |
| A | TYR106 |
| A | NAP201 |
| A | HOH313 |
| A | HOH416 |
| B | ARG25 |
| B | SER153 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | binding site for residue CL A 203 |
| Chain | Residue |
| A | ARG25 |
| A | LEU26 |
| A | LEU30 |
| B | ARG25 |
| B | HOH527 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue CL A 204 |
| Chain | Residue |
| A | ARG25 |
| B | ARG25 |
| B | LEU26 |
| B | LEU30 |
| B | HOH527 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | binding site for residue CL A 205 |
| Chain | Residue |
| A | ARG25 |
| B | ILE22 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue CL B 201 |
| Chain | Residue |
| A | ILE22 |
| A | ARG25 |
| B | ARG25 |
| B | HOH494 |
| site_id | AC7 |
| Number of Residues | 37 |
| Details | binding site for residue NAP B 202 |
| Chain | Residue |
| B | HOH335 |
| B | HOH336 |
| B | HOH337 |
| B | HOH350 |
| B | HOH354 |
| B | HOH370 |
| B | HOH375 |
| B | HOH385 |
| B | HOH387 |
| B | HOH425 |
| A | ASP129 |
| A | HOH357 |
| B | TRP8 |
| B | ALA9 |
| B | ILE16 |
| B | GLY17 |
| B | ARG18 |
| B | GLY20 |
| B | GLY21 |
| B | GLY45 |
| B | ARG46 |
| B | ARG47 |
| B | THR48 |
| B | SER51 |
| B | VAL67 |
| B | THR68 |
| B | ARG69 |
| B | GLN70 |
| B | GLY82 |
| B | ILE100 |
| B | GLY102 |
| B | ALA103 |
| B | GLN104 |
| B | ILE105 |
| B | TYR106 |
| B | ALA132 |
| B | WPD203 |
| site_id | AC8 |
| Number of Residues | 19 |
| Details | binding site for residue WPD B 203 |
| Chain | Residue |
| A | ARG25 |
| A | SER153 |
| B | ILE7 |
| B | TRP8 |
| B | ILE22 |
| B | ASP29 |
| B | LEU30 |
| B | PHE33 |
| B | LYS34 |
| B | LEU52 |
| B | PRO53 |
| B | HIS56 |
| B | LEU59 |
| B | ARG62 |
| B | ILE100 |
| B | TYR106 |
| B | NAP202 |
| B | HOH321 |
| B | HOH424 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. VIGrdggIPWrlpe.DlahFkrlT |
| Chain | Residue | Details |
| A | VAL15-THR37 |
