6PFC
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid
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 | 0005739 | cellular_component | mitochondrion |
| A | 0005829 | cellular_component | cytosol |
| 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 | 0005739 | cellular_component | mitochondrion |
| B | 0005829 | cellular_component | cytosol |
| 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 |
| C | 0000166 | molecular_function | nucleotide binding |
| C | 0004146 | molecular_function | dihydrofolate reductase activity |
| C | 0004799 | molecular_function | thymidylate synthase activity |
| C | 0005739 | cellular_component | mitochondrion |
| C | 0005829 | cellular_component | cytosol |
| C | 0006231 | biological_process | dTMP biosynthetic process |
| C | 0006730 | biological_process | one-carbon metabolic process |
| C | 0008168 | molecular_function | methyltransferase activity |
| C | 0009165 | biological_process | nucleotide biosynthetic process |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| C | 0032259 | biological_process | methylation |
| C | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| D | 0000166 | molecular_function | nucleotide binding |
| D | 0004146 | molecular_function | dihydrofolate reductase activity |
| D | 0004799 | molecular_function | thymidylate synthase activity |
| D | 0005739 | cellular_component | mitochondrion |
| D | 0005829 | cellular_component | cytosol |
| D | 0006231 | biological_process | dTMP biosynthetic process |
| D | 0006730 | biological_process | one-carbon metabolic process |
| D | 0008168 | molecular_function | methyltransferase activity |
| D | 0009165 | biological_process | nucleotide biosynthetic process |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| D | 0032259 | biological_process | methylation |
| D | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| E | 0000166 | molecular_function | nucleotide binding |
| E | 0004146 | molecular_function | dihydrofolate reductase activity |
| E | 0004799 | molecular_function | thymidylate synthase activity |
| E | 0005739 | cellular_component | mitochondrion |
| E | 0005829 | cellular_component | cytosol |
| E | 0006231 | biological_process | dTMP biosynthetic process |
| E | 0006730 | biological_process | one-carbon metabolic process |
| E | 0008168 | molecular_function | methyltransferase activity |
| E | 0009165 | biological_process | nucleotide biosynthetic process |
| E | 0016491 | molecular_function | oxidoreductase activity |
| E | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| E | 0032259 | biological_process | methylation |
| E | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 23 |
| Details | binding site for residue NDP A 601 |
| Chain | Residue |
| A | VAL10 |
| A | LYS57 |
| A | THR58 |
| A | ILE75 |
| A | SER76 |
| A | SER77 |
| A | SER78 |
| A | ARG92 |
| A | CYS113 |
| A | GLY115 |
| A | GLU116 |
| A | ALA11 |
| A | SER117 |
| A | ASP121 |
| A | THR145 |
| A | MTX604 |
| A | ILE19 |
| A | GLY20 |
| A | GLY23 |
| A | GLN24 |
| A | LEU25 |
| A | GLY55 |
| A | ARG56 |
| site_id | AC2 |
| Number of Residues | 14 |
| Details | binding site for residue UFP A 602 |
| Chain | Residue |
| A | ARG257 |
| A | ARG382 |
| A | ARG383 |
| A | CYS402 |
| A | HIS403 |
| A | GLN422 |
| A | ARG423 |
| A | SER424 |
| A | CYS425 |
| A | ASP426 |
| A | ASN434 |
| A | HIS464 |
| A | TYR466 |
| A | OED603 |
| site_id | AC3 |
| Number of Residues | 13 |
| Details | binding site for residue OED A 603 |
| Chain | Residue |
| A | LYS284 |
| A | ALA287 |
| A | ILE315 |
| A | ASN319 |
| A | LEU399 |
| A | ASP426 |
| A | LEU429 |
| A | GLY430 |
| A | PHE433 |
| A | TYR466 |
| A | ILE515 |
| A | ALA520 |
| A | UFP602 |
| site_id | AC4 |
| Number of Residues | 14 |
| Details | binding site for residue MTX A 604 |
| Chain | Residue |
| A | VAL9 |
| A | VAL10 |
| A | ALA11 |
| A | LEU25 |
| A | ASP32 |
| A | LEU33 |
| A | PHE36 |
| A | SER37 |
| A | ILE62 |
| A | ARG70 |
| A | TYR119 |
| A | THR134 |
| A | NDP601 |
| A | HOH706 |
| site_id | AC5 |
| Number of Residues | 22 |
| Details | binding site for residue NDP B 601 |
| Chain | Residue |
| B | VAL10 |
| B | ALA11 |
| B | ILE19 |
| B | GLY23 |
| B | GLN24 |
| B | LEU25 |
| B | GLY55 |
| B | ARG56 |
| B | LYS57 |
| B | THR58 |
| B | ILE75 |
| B | SER76 |
| B | SER77 |
| B | SER78 |
| B | ARG92 |
| B | CYS113 |
| B | GLY115 |
| B | GLU116 |
| B | SER117 |
| B | ASP121 |
| B | THR145 |
| B | MTX604 |
| site_id | AC6 |
| Number of Residues | 14 |
| Details | binding site for residue UFP B 602 |
| Chain | Residue |
| D | ARG383 |
| B | ARG257 |
| B | CYS402 |
| B | HIS403 |
| B | GLN422 |
| B | ARG423 |
| B | SER424 |
| B | CYS425 |
| B | ASP426 |
| B | ASN434 |
| B | HIS464 |
| B | TYR466 |
| B | OED603 |
| D | ARG382 |
| site_id | AC7 |
| Number of Residues | 14 |
| Details | binding site for residue OED B 603 |
| Chain | Residue |
| B | LYS284 |
| B | SER290 |
| B | ILE315 |
| B | ASN319 |
| B | LEU399 |
| B | ASP426 |
| B | LEU429 |
| B | GLY430 |
| B | PHE433 |
| B | TYR466 |
| B | ILE515 |
| B | ALA520 |
| B | UFP602 |
| B | HOH720 |
| site_id | AC8 |
| Number of Residues | 12 |
| Details | binding site for residue MTX B 604 |
| Chain | Residue |
| B | VAL9 |
| B | VAL10 |
| B | ALA11 |
| B | LEU25 |
| B | ASP32 |
| B | PHE36 |
| B | SER37 |
| B | ILE62 |
| B | ARG70 |
| B | THR134 |
| B | NDP601 |
| B | HOH705 |
| site_id | AC9 |
| Number of Residues | 22 |
| Details | binding site for residue NDP C 601 |
| Chain | Residue |
| C | VAL10 |
| C | ALA11 |
| C | ILE19 |
| C | GLY23 |
| C | GLN24 |
| C | LEU25 |
| C | GLY55 |
| C | ARG56 |
| C | LYS57 |
| C | THR58 |
| C | ILE75 |
| C | SER76 |
| C | SER77 |
| C | SER78 |
| C | ARG92 |
| C | CYS113 |
| C | GLY115 |
| C | GLU116 |
| C | SER117 |
| C | THR145 |
| C | MTX604 |
| C | HOH716 |
| site_id | AD1 |
| Number of Residues | 14 |
| Details | binding site for residue UFP C 602 |
| Chain | Residue |
| C | ARG257 |
| C | CYS402 |
| C | HIS403 |
| C | GLN422 |
| C | ARG423 |
| C | SER424 |
| C | CYS425 |
| C | ASP426 |
| C | ASN434 |
| C | HIS464 |
| C | TYR466 |
| C | OED603 |
| E | ARG382 |
| E | ARG383 |
| site_id | AD2 |
| Number of Residues | 14 |
| Details | binding site for residue OED C 603 |
| Chain | Residue |
| C | LYS284 |
| C | ALA287 |
| C | SER290 |
| C | ILE315 |
| C | ASN319 |
| C | LEU399 |
| C | ASP426 |
| C | LEU429 |
| C | GLY430 |
| C | PHE433 |
| C | TYR466 |
| C | ILE515 |
| C | ALA520 |
| C | UFP602 |
| site_id | AD3 |
| Number of Residues | 12 |
| Details | binding site for residue MTX C 604 |
| Chain | Residue |
| C | VAL9 |
| C | VAL10 |
| C | ALA11 |
| C | ASP32 |
| C | PHE36 |
| C | SER37 |
| C | ILE62 |
| C | ARG70 |
| C | TYR119 |
| C | THR134 |
| C | NDP601 |
| C | HOH707 |
| site_id | AD4 |
| Number of Residues | 21 |
| Details | binding site for residue NDP D 601 |
| Chain | Residue |
| D | VAL10 |
| D | ALA11 |
| D | ILE19 |
| D | GLY20 |
| D | GLY23 |
| D | GLN24 |
| D | GLY55 |
| D | ARG56 |
| D | LYS57 |
| D | THR58 |
| D | ILE75 |
| D | SER76 |
| D | SER77 |
| D | SER78 |
| D | ARG92 |
| D | CYS113 |
| D | GLY115 |
| D | GLU116 |
| D | SER117 |
| D | THR145 |
| D | MTX604 |
| site_id | AD5 |
| Number of Residues | 14 |
| Details | binding site for residue UFP D 602 |
| Chain | Residue |
| B | ARG382 |
| B | ARG383 |
| D | ARG257 |
| D | CYS402 |
| D | HIS403 |
| D | GLN422 |
| D | ARG423 |
| D | SER424 |
| D | CYS425 |
| D | ASP426 |
| D | ASN434 |
| D | HIS464 |
| D | TYR466 |
| D | OED603 |
| site_id | AD6 |
| Number of Residues | 14 |
| Details | binding site for residue OED D 603 |
| Chain | Residue |
| D | LYS284 |
| D | ALA287 |
| D | SER290 |
| D | ILE315 |
| D | ASN319 |
| D | LEU399 |
| D | ASP426 |
| D | LEU429 |
| D | GLY430 |
| D | PHE433 |
| D | TYR466 |
| D | ILE515 |
| D | ALA520 |
| D | UFP602 |
| site_id | AD7 |
| Number of Residues | 13 |
| Details | binding site for residue MTX D 604 |
| Chain | Residue |
| D | VAL9 |
| D | VAL10 |
| D | ALA11 |
| D | LEU25 |
| D | ASP32 |
| D | LEU33 |
| D | PHE36 |
| D | SER37 |
| D | ILE62 |
| D | ARG70 |
| D | TYR119 |
| D | THR134 |
| D | NDP601 |
| site_id | AD8 |
| Number of Residues | 23 |
| Details | binding site for residue NDP E 601 |
| Chain | Residue |
| E | VAL10 |
| E | ALA11 |
| E | ILE19 |
| E | GLY20 |
| E | GLY23 |
| E | GLN24 |
| E | LEU25 |
| E | GLY55 |
| E | ARG56 |
| E | LYS57 |
| E | THR58 |
| E | ILE75 |
| E | SER76 |
| E | SER77 |
| E | SER78 |
| E | ARG92 |
| E | CYS113 |
| E | GLY115 |
| E | GLU116 |
| E | SER117 |
| E | THR145 |
| E | MTX604 |
| E | HOH751 |
| site_id | AD9 |
| Number of Residues | 15 |
| Details | binding site for residue UFP E 602 |
| Chain | Residue |
| C | ARG382 |
| C | ARG383 |
| E | ARG257 |
| E | LEU399 |
| E | CYS402 |
| E | HIS403 |
| E | GLN422 |
| E | ARG423 |
| E | SER424 |
| E | CYS425 |
| E | ASP426 |
| E | ASN434 |
| E | HIS464 |
| E | TYR466 |
| E | OED603 |
| site_id | AE1 |
| Number of Residues | 14 |
| Details | binding site for residue OED E 603 |
| Chain | Residue |
| E | LYS284 |
| E | SER290 |
| E | ILE315 |
| E | ASN319 |
| E | LEU399 |
| E | ASP426 |
| E | LEU429 |
| E | GLY430 |
| E | PHE433 |
| E | ILE515 |
| E | ALA520 |
| E | UFP602 |
| E | HOH719 |
| E | HOH731 |
| site_id | AE2 |
| Number of Residues | 12 |
| Details | binding site for residue MTX E 604 |
| Chain | Residue |
| E | VAL9 |
| E | VAL10 |
| E | ALA11 |
| E | LEU25 |
| E | ASP32 |
| E | PHE36 |
| E | SER37 |
| E | ILE62 |
| E | ARG70 |
| E | TYR119 |
| E | THR134 |
| E | NDP601 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGingqLPWsise.DlkfFskiT |
| Chain | Residue | Details |
| A | GLY18-THR40 |
| site_id | PS00091 |
| Number of Residues | 29 |
| Details | THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RrhIltaWNpsalsqma.....LpPCHvlsQYyV |
| Chain | Residue | Details |
| A | ARG382-VAL410 |
