6KPR
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12155 inhibitor
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0004146 | molecular_function | dihydrofolate reductase activity |
| A | 0004799 | molecular_function | thymidylate synthase activity |
| A | 0006231 | biological_process | dTMP biosynthetic process |
| A | 0006730 | biological_process | one-carbon metabolic process |
| A | 0008168 | molecular_function | methyltransferase activity |
| A | 0009165 | biological_process | nucleotide biosynthetic process |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| A | 0032259 | biological_process | methylation |
| A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0004146 | molecular_function | dihydrofolate reductase activity |
| B | 0004799 | molecular_function | thymidylate synthase activity |
| B | 0006231 | biological_process | dTMP biosynthetic process |
| B | 0006730 | biological_process | one-carbon metabolic process |
| B | 0008168 | molecular_function | methyltransferase activity |
| B | 0009165 | biological_process | nucleotide biosynthetic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| B | 0032259 | biological_process | methylation |
| B | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 14 |
| Details | binding site for residue UMP A 701 |
| Chain | Residue |
| A | ARG345 |
| A | HIS551 |
| A | TYR553 |
| A | HOH850 |
| B | ARG470 |
| B | ARG471 |
| A | CYS490 |
| A | HIS491 |
| A | GLN509 |
| A | ARG510 |
| A | SER511 |
| A | ASP513 |
| A | GLY517 |
| A | ASN521 |
| site_id | AC2 |
| Number of Residues | 28 |
| Details | binding site for residue NDP A 702 |
| Chain | Residue |
| A | CYS15 |
| A | ALA16 |
| A | LEU40 |
| A | GLY41 |
| A | ASN42 |
| A | GLY44 |
| A | VAL45 |
| A | LEU46 |
| A | GLY105 |
| A | ARG106 |
| A | THR107 |
| A | ASN108 |
| A | LEU127 |
| A | SER128 |
| A | ARG129 |
| A | THR130 |
| A | ASN144 |
| A | VAL146 |
| A | LEU164 |
| A | GLY165 |
| A | GLY166 |
| A | SER167 |
| A | VAL168 |
| A | VAL169 |
| A | TYR170 |
| A | GLU172 |
| A | DQF703 |
| A | HOH802 |
| site_id | AC3 |
| Number of Residues | 14 |
| Details | binding site for residue DQF A 703 |
| Chain | Residue |
| A | ILE14 |
| A | CYS15 |
| A | ALA16 |
| A | VAL45 |
| A | LEU46 |
| A | ASP54 |
| A | PHE58 |
| A | ASN108 |
| A | SER111 |
| A | LEU164 |
| A | TYR170 |
| A | THR185 |
| A | NDP702 |
| A | HOH802 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | binding site for residue GOL A 704 |
| Chain | Residue |
| A | VAL453 |
| A | ASN458 |
| A | ARG471 |
| B | HOH884 |
| site_id | AC5 |
| Number of Residues | 13 |
| Details | binding site for residue UMP B 701 |
| Chain | Residue |
| A | ARG470 |
| A | ARG471 |
| A | HOH921 |
| B | ARG345 |
| B | CYS490 |
| B | HIS491 |
| B | GLN509 |
| B | ARG510 |
| B | SER511 |
| B | ASP513 |
| B | ASN521 |
| B | HIS551 |
| B | TYR553 |
| site_id | AC6 |
| Number of Residues | 26 |
| Details | binding site for residue NDP B 702 |
| Chain | Residue |
| B | CYS15 |
| B | ALA16 |
| B | LEU40 |
| B | GLY41 |
| B | GLY44 |
| B | VAL45 |
| B | GLY105 |
| B | ARG106 |
| B | THR107 |
| B | ASN108 |
| B | LEU127 |
| B | SER128 |
| B | ARG129 |
| B | THR130 |
| B | ASN144 |
| B | LYS145 |
| B | VAL146 |
| B | LEU164 |
| B | GLY166 |
| B | SER167 |
| B | VAL168 |
| B | VAL169 |
| B | TYR170 |
| B | GLU172 |
| B | VAL195 |
| B | DQF703 |
| site_id | AC7 |
| Number of Residues | 12 |
| Details | binding site for residue DQF B 703 |
| Chain | Residue |
| B | ILE14 |
| B | CYS15 |
| B | VAL45 |
| B | LEU46 |
| B | ASP54 |
| B | MET55 |
| B | PHE58 |
| B | ASN108 |
| B | LEU164 |
| B | TYR170 |
| B | THR185 |
| B | NDP702 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 704 |
| Chain | Residue |
| B | VAL453 |
| B | ASN458 |
| B | ARG471 |
| B | HOH934 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 24 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GLGnkgvLPWkcislDmkyFravT |
| Chain | Residue | Details |
| A | GLY39-THR62 |
| site_id | PS00091 |
| Number of Residues | 29 |
| Details | THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RriLlcaWNvkdldqma.....LpPCHilcQFyV |
| Chain | Residue | Details |
| A | ARG470-VAL498 |
