3IRO
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase complexed with NADPH and Q-8 antifolate
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003824 | molecular_function | catalytic activity |
| 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 | 0016740 | molecular_function | transferase activity |
| A | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| A | 0032259 | biological_process | methylation |
| A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| B | 0003824 | molecular_function | catalytic activity |
| 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 | 0016740 | molecular_function | transferase activity |
| B | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| B | 0032259 | biological_process | methylation |
| B | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| C | 0003824 | molecular_function | catalytic activity |
| 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 | 0016740 | molecular_function | transferase activity |
| C | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| C | 0032259 | biological_process | methylation |
| C | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| D | 0003824 | molecular_function | catalytic activity |
| 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 | 0016740 | molecular_function | transferase activity |
| D | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
| D | 0032259 | biological_process | methylation |
| D | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 2CY A 601 |
| Chain | Residue |
| A | VAL26 |
| A | TYR160 |
| A | THR178 |
| A | NDP701 |
| A | VAL27 |
| A | ALA28 |
| A | ASP48 |
| A | MET49 |
| A | PHE52 |
| A | THR80 |
| A | SER83 |
| A | ILE154 |
| site_id | AC2 |
| Number of Residues | 21 |
| Details | BINDING SITE FOR RESIDUE NDP A 701 |
| Chain | Residue |
| A | ALA28 |
| A | ILE35 |
| A | ARG39 |
| A | SER40 |
| A | ILE41 |
| A | GLY77 |
| A | ARG78 |
| A | LYS79 |
| A | THR80 |
| A | LEU99 |
| A | SER100 |
| A | SER101 |
| A | THR102 |
| A | GLY130 |
| A | GLY131 |
| A | GLY155 |
| A | GLY156 |
| A | GLY157 |
| A | SER158 |
| A | TYR160 |
| A | 2CY601 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 A 802 |
| Chain | Residue |
| A | ARG383 |
| A | ARG384 |
| B | ARG423 |
| B | SER424 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT A 807 |
| Chain | Residue |
| A | VAL193 |
| A | TRP206 |
| A | ARG208 |
| site_id | AC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 808 |
| Chain | Residue |
| A | VAL253 |
| A | HIS255 |
| A | SER467 |
| C | SER212 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT A 809 |
| Chain | Residue |
| A | ASN474 |
| C | GLU209 |
| C | ILE211 |
| site_id | AC7 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 2CY B 602 |
| Chain | Residue |
| B | VAL26 |
| B | VAL27 |
| B | ALA28 |
| B | ILE41 |
| B | ASP48 |
| B | MET49 |
| B | ARG53 |
| B | THR80 |
| B | ILE84 |
| B | PRO85 |
| B | LEU91 |
| B | ILE154 |
| B | THR178 |
| B | NDP702 |
| site_id | AC8 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE NDP B 702 |
| Chain | Residue |
| B | ALA28 |
| B | ILE35 |
| B | GLY38 |
| B | ARG39 |
| B | SER40 |
| B | ILE41 |
| B | GLY77 |
| B | ARG78 |
| B | LYS79 |
| B | THR80 |
| B | SER83 |
| B | LEU99 |
| B | SER100 |
| B | SER101 |
| B | THR102 |
| B | GLY130 |
| B | GLY131 |
| B | ILE154 |
| B | GLY155 |
| B | GLY156 |
| B | GLY157 |
| B | SER158 |
| B | TYR160 |
| B | 2CY602 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 B 801 |
| Chain | Residue |
| A | ARG423 |
| A | SER424 |
| B | ARG384 |
| B | HOH1044 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL B 806 |
| Chain | Residue |
| B | ALA371 |
| B | ILE372 |
| B | THR375 |
| B | ARG384 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE ACT B 811 |
| Chain | Residue |
| B | CYS403 |
| B | GLN422 |
| B | CYS425 |
| B | ASP426 |
| B | GLY430 |
| B | ASN434 |
| site_id | BC3 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 2CY C 603 |
| Chain | Residue |
| C | VAL26 |
| C | VAL27 |
| C | ALA28 |
| C | ASP48 |
| C | MET49 |
| C | PHE52 |
| C | THR80 |
| C | ILE84 |
| C | PRO85 |
| C | ILE154 |
| C | TYR160 |
| C | THR178 |
| C | NDP703 |
| site_id | BC4 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE NDP C 703 |
| Chain | Residue |
| C | VAL27 |
| C | ALA28 |
| C | ILE35 |
| C | GLY38 |
| C | ARG39 |
| C | SER40 |
| C | ILE41 |
| C | GLY77 |
| C | ARG78 |
| C | LYS79 |
| C | THR80 |
| C | SER100 |
| C | SER101 |
| C | THR102 |
| C | GLY130 |
| C | GLY131 |
| C | ILE154 |
| C | GLY155 |
| C | GLY156 |
| C | GLY157 |
| C | SER158 |
| C | VAL159 |
| C | TYR160 |
| C | 2CY603 |
| site_id | BC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 C 803 |
| Chain | Residue |
| C | ARG423 |
| C | SER424 |
| D | ARG384 |
| site_id | BC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 C 804 |
| Chain | Residue |
| C | ARG383 |
| C | ARG384 |
| D | ARG423 |
| D | SER424 |
| site_id | BC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL C 805 |
| Chain | Residue |
| A | ARG249 |
| C | TRP206 |
| C | GLN207 |
| C | ARG208 |
| site_id | BC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT C 812 |
| Chain | Residue |
| C | ILE316 |
| C | GLY430 |
| C | PHE433 |
| C | ACT813 |
| site_id | BC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT C 813 |
| Chain | Residue |
| C | GLU295 |
| C | TRP317 |
| C | TYR343 |
| C | HIS404 |
| C | ACT812 |
| site_id | CC1 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 2CY D 604 |
| Chain | Residue |
| D | VAL26 |
| D | VAL27 |
| D | ASP48 |
| D | MET49 |
| D | PHE52 |
| D | THR80 |
| D | PRO85 |
| D | PHE88 |
| D | ILE154 |
| D | TYR160 |
| D | THR178 |
| D | NDP704 |
| site_id | CC2 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE NDP D 704 |
| Chain | Residue |
| D | ALA28 |
| D | ILE35 |
| D | GLY38 |
| D | ARG39 |
| D | SER40 |
| D | ILE41 |
| D | TRP43 |
| D | GLY77 |
| D | ARG78 |
| D | LYS79 |
| D | THR80 |
| D | SER83 |
| D | LEU99 |
| D | SER100 |
| D | SER101 |
| D | THR102 |
| D | GLY130 |
| D | GLY131 |
| D | ILE154 |
| D | GLY155 |
| D | GLY156 |
| D | GLY157 |
| D | SER158 |
| D | TYR160 |
| D | 2CY604 |
| site_id | CC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT D 810 |
| Chain | Residue |
| B | ASN474 |
| D | ARG208 |
| D | GLU209 |
| D | THR210 |
| D | HOH1073 |
| site_id | CC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT D 814 |
| Chain | Residue |
| D | GLN422 |
| D | CYS425 |
| D | ASP426 |
| D | GLY430 |
| D | ASN434 |
| site_id | CC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT D 815 |
| Chain | Residue |
| D | ILE316 |
| D | LEU429 |
| D | PHE433 |
| site_id | CC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE ACT D 816 |
| Chain | Residue |
| B | ARG208 |
| D | ASN474 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGdgrsIPWnvpe.DmkfFrdlT |
| Chain | Residue | Details |
| A | GLY34-THR56 |
| site_id | PS00091 |
| Number of Residues | 29 |
| Details | THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RrmLftaWNpsalprma.....LpPCHllaQFyV |
| Chain | Residue | Details |
| A | ARG383-VAL411 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 840 |
| Details | Domain: {"description":"DHFR"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | Active site: {"evidences":[{"evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 132 |
| Details | Binding site: {} |
| Chain | Residue | Details |
