3KJS
Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| 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 | 0000166 | molecular_function | nucleotide binding |
| 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 | 0000166 | molecular_function | nucleotide binding |
| 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 | 0000166 | molecular_function | nucleotide binding |
| 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 | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 A 701 |
| Chain | Residue |
| A | ARG233 |
| A | ARG235 |
| site_id | AC2 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NAP A 702 |
| Chain | Residue |
| 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 | ILE154 |
| A | GLY156 |
| A | GLY157 |
| A | SER158 |
| A | VAL159 |
| A | TYR160 |
| A | DQ1602 |
| A | VAL27 |
| A | ALA28 |
| A | ILE35 |
| A | GLY36 |
| A | ASP37 |
| A | GLY38 |
| A | ARG39 |
| site_id | AC3 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE DQ1 A 602 |
| Chain | Residue |
| A | VAL26 |
| A | VAL27 |
| A | ALA28 |
| A | ILE41 |
| A | TRP43 |
| A | VAL45 |
| A | ASP48 |
| A | MET49 |
| A | PHE52 |
| A | PRO85 |
| A | ILE154 |
| A | TYR160 |
| A | THR178 |
| A | HOH562 |
| A | NAP702 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE SO4 D 601 |
| Chain | Residue |
| A | ARG257 |
| A | ARG423 |
| A | SER424 |
| D | ARG383 |
| D | ARG384 |
| D | HOH633 |
| D | HOH684 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 701 |
| Chain | Residue |
| B | ARG233 |
| B | ARG235 |
| site_id | AC6 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NAP B 702 |
| Chain | Residue |
| B | VAL27 |
| B | ALA28 |
| B | ILE35 |
| B | ASP37 |
| B | GLY38 |
| B | ARG39 |
| B | SER40 |
| B | ILE41 |
| B | GLY77 |
| B | ARG78 |
| B | LYS79 |
| B | THR80 |
| B | LEU99 |
| B | SER100 |
| B | SER101 |
| B | GLY130 |
| B | GLY131 |
| B | ILE154 |
| B | GLY156 |
| B | GLY157 |
| B | SER158 |
| B | VAL159 |
| B | TYR160 |
| B | HOH544 |
| B | DQ1602 |
| B | HOH625 |
| site_id | AC7 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE DQ1 B 602 |
| Chain | Residue |
| B | VAL26 |
| B | VAL27 |
| B | ALA28 |
| B | ILE41 |
| B | TRP43 |
| B | VAL45 |
| B | ASP48 |
| B | MET49 |
| B | PHE52 |
| B | PRO85 |
| B | ILE154 |
| B | TYR160 |
| B | THR178 |
| B | NAP702 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 B 601 |
| Chain | Residue |
| B | ARG383 |
| B | ARG384 |
| B | HOH585 |
| C | ARG257 |
| C | ARG423 |
| C | SER424 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 C 801 |
| Chain | Residue |
| B | ARG423 |
| B | SER424 |
| C | ARG383 |
| C | ARG384 |
| C | HOH525 |
| B | ARG257 |
| site_id | BC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 C 701 |
| Chain | Residue |
| C | ARG233 |
| C | ARG235 |
| site_id | BC2 |
| Number of Residues | 28 |
| Details | BINDING SITE FOR RESIDUE NAP C 702 |
| Chain | Residue |
| C | VAL27 |
| C | ALA28 |
| C | ILE35 |
| C | GLY36 |
| C | ASP37 |
| C | GLY38 |
| C | ARG39 |
| C | SER40 |
| C | ILE41 |
| C | GLY77 |
| C | ARG78 |
| C | LYS79 |
| C | THR80 |
| C | LEU99 |
| C | SER100 |
| C | SER101 |
| C | THR102 |
| C | GLY130 |
| C | GLY131 |
| C | ILE154 |
| C | GLY156 |
| C | GLY157 |
| C | SER158 |
| C | VAL159 |
| C | TYR160 |
| C | DQ1602 |
| C | HOH604 |
| C | HOH653 |
| site_id | BC3 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE DQ1 C 602 |
| Chain | Residue |
| C | VAL26 |
| C | VAL27 |
| C | ALA28 |
| C | ILE41 |
| C | TRP43 |
| C | ASN44 |
| C | VAL45 |
| C | ASP48 |
| C | MET49 |
| C | PHE52 |
| C | PRO85 |
| C | ILE154 |
| C | TYR160 |
| C | NAP702 |
| site_id | BC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 D 522 |
| Chain | Residue |
| A | ARG383 |
| A | ARG384 |
| D | ARG423 |
| D | SER424 |
| D | HOH652 |
| site_id | BC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 D 701 |
| Chain | Residue |
| D | ARG233 |
| D | ARG235 |
| site_id | BC6 |
| Number of Residues | 27 |
| Details | BINDING SITE FOR RESIDUE NAP D 702 |
| Chain | Residue |
| D | VAL27 |
| D | ALA28 |
| D | ILE35 |
| D | GLY36 |
| D | ASP37 |
| D | GLY38 |
| D | ARG39 |
| D | SER40 |
| D | ILE41 |
| D | GLY77 |
| D | ARG78 |
| D | LYS79 |
| D | THR80 |
| D | LEU99 |
| D | SER100 |
| D | SER101 |
| D | GLY130 |
| D | GLY131 |
| D | ILE154 |
| D | GLY155 |
| D | GLY156 |
| D | GLY157 |
| D | SER158 |
| D | VAL159 |
| D | TYR160 |
| D | HOH536 |
| D | DQ1602 |
| site_id | BC7 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE DQ1 D 602 |
| Chain | Residue |
| D | VAL26 |
| D | VAL27 |
| D | ALA28 |
| D | ILE41 |
| D | TRP43 |
| D | VAL45 |
| D | ASP48 |
| D | MET49 |
| D | PHE52 |
| D | PRO85 |
| D | ILE154 |
| D | TYR160 |
| D | THR178 |
| D | HOH610 |
| D | NAP702 |
| site_id | BC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 901 |
| Chain | Residue |
| A | ARG286 |
| A | TRP289 |
| A | HOH567 |
| site_id | BC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 902 |
| Chain | Residue |
| A | SER212 |
| A | GLU214 |
| B | SER467 |
| site_id | CC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO D 903 |
| Chain | Residue |
| C | SER467 |
| D | ILE211 |
| D | SER212 |
| D | GLU213 |
| D | GLU214 |
| D | TYR226 |
| site_id | CC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 904 |
| Chain | Residue |
| B | GLU295 |
| B | ILE316 |
| B | TRP317 |
| B | ASN320 |
| site_id | CC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO B 905 |
| Chain | Residue |
| B | ARG301 |
| B | HIS349 |
| site_id | CC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 906 |
| Chain | Residue |
| A | PHE51 |
| A | THR210 |
| A | GLU228 |
| A | LYS229 |
| site_id | CC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 907 |
| Chain | Residue |
| A | ILE316 |
| A | PHE433 |
| site_id | CC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO D 908 |
| Chain | Residue |
| D | TYR176 |
| D | LYS229 |
| D | ALA510 |
| D | HOH543 |
| D | HOH700 |
| site_id | CC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO C 909 |
| Chain | Residue |
| C | SER212 |
| C | GLU214 |
| C | TYR226 |
| C | HOH629 |
| D | SER467 |
| site_id | CC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO D 910 |
| Chain | Residue |
| D | PHE288 |
| D | GLY313 |
| D | HIS315 |
| D | ILE316 |
| site_id | CC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 912 |
| Chain | Residue |
| A | SER467 |
| B | SER212 |
| B | GLU214 |
| B | TYR226 |
| site_id | DC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO C 913 |
| Chain | Residue |
| C | GLU295 |
| C | ILE316 |
| C | TRP317 |
| C | ASN320 |
| C | LEU400 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGdgrsIPWnvpe.DmkfFrdvT |
| 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 |
