2WP5
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00065414)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0004791 | molecular_function | thioredoxin-disulfide reductase (NADPH) activity |
| A | 0005654 | cellular_component | nucleoplasm |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0015036 | molecular_function | disulfide oxidoreductase activity |
| A | 0015042 | molecular_function | trypanothione-disulfide reductase (NADPH) activity |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016668 | molecular_function | oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor |
| A | 0020015 | cellular_component | glycosome |
| A | 0020023 | cellular_component | kinetoplast |
| A | 0031981 | cellular_component | nuclear lumen |
| A | 0045454 | biological_process | cell redox homeostasis |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| A | 0097014 | cellular_component | ciliary plasm |
| A | 0098869 | biological_process | cellular oxidant detoxification |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0004791 | molecular_function | thioredoxin-disulfide reductase (NADPH) activity |
| B | 0005654 | cellular_component | nucleoplasm |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0015036 | molecular_function | disulfide oxidoreductase activity |
| B | 0015042 | molecular_function | trypanothione-disulfide reductase (NADPH) activity |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016668 | molecular_function | oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor |
| B | 0020015 | cellular_component | glycosome |
| B | 0020023 | cellular_component | kinetoplast |
| B | 0031981 | cellular_component | nuclear lumen |
| B | 0045454 | biological_process | cell redox homeostasis |
| B | 0046872 | molecular_function | metal ion binding |
| B | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| B | 0097014 | cellular_component | ciliary plasm |
| B | 0098869 | biological_process | cellular oxidant detoxification |
| C | 0000166 | molecular_function | nucleotide binding |
| C | 0004791 | molecular_function | thioredoxin-disulfide reductase (NADPH) activity |
| C | 0005654 | cellular_component | nucleoplasm |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0015036 | molecular_function | disulfide oxidoreductase activity |
| C | 0015042 | molecular_function | trypanothione-disulfide reductase (NADPH) activity |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0016668 | molecular_function | oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor |
| C | 0020015 | cellular_component | glycosome |
| C | 0020023 | cellular_component | kinetoplast |
| C | 0031981 | cellular_component | nuclear lumen |
| C | 0045454 | biological_process | cell redox homeostasis |
| C | 0046872 | molecular_function | metal ion binding |
| C | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| C | 0097014 | cellular_component | ciliary plasm |
| C | 0098869 | biological_process | cellular oxidant detoxification |
| D | 0000166 | molecular_function | nucleotide binding |
| D | 0004791 | molecular_function | thioredoxin-disulfide reductase (NADPH) activity |
| D | 0005654 | cellular_component | nucleoplasm |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0015036 | molecular_function | disulfide oxidoreductase activity |
| D | 0015042 | molecular_function | trypanothione-disulfide reductase (NADPH) activity |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0016668 | molecular_function | oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor |
| D | 0020015 | cellular_component | glycosome |
| D | 0020023 | cellular_component | kinetoplast |
| D | 0031981 | cellular_component | nuclear lumen |
| D | 0045454 | biological_process | cell redox homeostasis |
| D | 0046872 | molecular_function | metal ion binding |
| D | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| D | 0097014 | cellular_component | ciliary plasm |
| D | 0098869 | biological_process | cellular oxidant detoxification |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 37 |
| Details | BINDING SITE FOR RESIDUE FAD A 998 |
| Chain | Residue |
| A | ILE10 |
| A | ALA47 |
| A | GLY50 |
| A | THR51 |
| A | CYS52 |
| A | VAL55 |
| A | GLY56 |
| A | CYS57 |
| A | LYS60 |
| A | GLY125 |
| A | TRP126 |
| A | GLY11 |
| A | GLY127 |
| A | ALA159 |
| A | THR160 |
| A | GLY161 |
| A | ARG287 |
| A | ARG290 |
| A | GLY326 |
| A | ASP327 |
| A | MET333 |
| A | LEU334 |
| A | GLY13 |
| A | THR335 |
| A | PRO336 |
| A | HOH2001 |
| A | HOH2043 |
| A | HOH2048 |
| A | HOH2071 |
| B | HIS461 |
| B | PRO462 |
| A | SER14 |
| A | GLY15 |
| A | VAL34 |
| A | ASP35 |
| A | VAL36 |
| A | ALA46 |
| site_id | AC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE WP5 A 1000 |
| Chain | Residue |
| A | SER14 |
| A | LEU17 |
| A | GLU18 |
| A | TRP21 |
| A | GLY49 |
| A | TYR110 |
| A | MET113 |
| A | PHE114 |
| site_id | AC3 |
| Number of Residues | 32 |
| Details | BINDING SITE FOR RESIDUE FAD B 998 |
| Chain | Residue |
| A | HIS461 |
| A | HOH2068 |
| B | GLY11 |
| B | GLY13 |
| B | SER14 |
| B | GLY15 |
| B | ASP35 |
| B | VAL36 |
| B | ALA46 |
| B | ALA47 |
| B | GLY50 |
| B | THR51 |
| B | CYS52 |
| B | GLY56 |
| B | CYS57 |
| B | LYS60 |
| B | GLY125 |
| B | GLY127 |
| B | ALA159 |
| B | THR160 |
| B | GLY161 |
| B | PHE198 |
| B | ARG287 |
| B | ARG290 |
| B | GLY326 |
| B | ASP327 |
| B | MET333 |
| B | LEU334 |
| B | THR335 |
| B | PRO336 |
| B | HOH2002 |
| B | HOH2011 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE WP5 B 1000 |
| Chain | Residue |
| B | SER14 |
| B | LEU17 |
| B | GLU18 |
| B | TRP21 |
| B | GLY49 |
| B | TYR110 |
| B | MET113 |
| site_id | AC5 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE FAD C 998 |
| Chain | Residue |
| C | GLY127 |
| C | ALA159 |
| C | THR160 |
| C | GLY161 |
| C | PHE198 |
| C | ARG287 |
| C | ARG290 |
| C | GLY326 |
| C | ASP327 |
| C | MET333 |
| C | LEU334 |
| C | THR335 |
| C | PRO336 |
| C | ALA338 |
| C | HOH2034 |
| C | HOH2035 |
| C | HOH2036 |
| D | HIS461 |
| C | ILE10 |
| C | GLY11 |
| C | GLY13 |
| C | SER14 |
| C | GLY15 |
| C | VAL34 |
| C | ASP35 |
| C | VAL36 |
| C | ALA46 |
| C | ALA47 |
| C | GLY50 |
| C | THR51 |
| C | CYS52 |
| C | CYS57 |
| C | LYS60 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE WP5 C 1000 |
| Chain | Residue |
| C | SER14 |
| C | LEU17 |
| C | GLU18 |
| C | TRP21 |
| C | GLY49 |
| C | TYR110 |
| C | MET113 |
| site_id | AC7 |
| Number of Residues | 38 |
| Details | BINDING SITE FOR RESIDUE FAD D 998 |
| Chain | Residue |
| C | HIS461 |
| C | HOH2031 |
| D | ILE10 |
| D | GLY11 |
| D | GLY13 |
| D | SER14 |
| D | GLY15 |
| D | VAL34 |
| D | ASP35 |
| D | VAL36 |
| D | ALA46 |
| D | ALA47 |
| D | GLY50 |
| D | THR51 |
| D | CYS52 |
| D | VAL55 |
| D | GLY56 |
| D | CYS57 |
| D | LYS60 |
| D | GLY125 |
| D | GLY127 |
| D | ALA159 |
| D | THR160 |
| D | GLY161 |
| D | PHE198 |
| D | ARG287 |
| D | ARG290 |
| D | GLY326 |
| D | ASP327 |
| D | MET333 |
| D | LEU334 |
| D | THR335 |
| D | PRO336 |
| D | ALA338 |
| D | HOH2020 |
| D | HOH2054 |
| D | HOH2055 |
| D | HOH2056 |
| site_id | AC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE WP5 D 1000 |
| Chain | Residue |
| D | SER14 |
| D | LEU17 |
| D | GLU18 |
| D | TRP21 |
| D | GLY49 |
| D | TYR110 |
| D | MET113 |
| site_id | AC9 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CL B 1487 |
| Chain | Residue |
| B | ARG222 |
| site_id | BC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL B 1488 |
| Chain | Residue |
| B | ASN91 |
| B | TRP92 |
| B | LYS93 |
| site_id | BC2 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL C 1487 |
| Chain | Residue |
| C | TYR221 |
| C | ARG222 |
| site_id | BC3 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CL D 1487 |
| Chain | Residue |
| D | ARG222 |
| site_id | BC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL A 1488 |
| Chain | Residue |
| A | ARG222 |
| A | ILE285 |
| site_id | BC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL A 1489 |
| Chain | Residue |
| A | ASN91 |
| A | TRP92 |
| A | LYS93 |
| site_id | BC6 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CL C 1488 |
| Chain | Residue |
| C | TRP92 |
| site_id | BC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL D 1488 |
| Chain | Residue |
| D | ASN91 |
| D | TRP92 |
| site_id | BC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE NA A 1490 |
| Chain | Residue |
| A | TYR455 |
| A | THR457 |
| A | CYS469 |
| site_id | BC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE NA B 1489 |
| Chain | Residue |
| B | TYR455 |
| B | THR457 |
| B | CYS469 |
| site_id | CC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE NA C 1489 |
| Chain | Residue |
| C | TYR455 |
| C | THR457 |
| C | CYS469 |
| site_id | CC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE NA D 1489 |
| Chain | Residue |
| D | TYR455 |
| D | THR457 |
| D | CYS469 |
| site_id | CC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE NA B 1490 |
| Chain | Residue |
| B | PHE114 |
| B | THR117 |
| B | LEU120 |
| B | ASP121 |
| site_id | CC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE NA D 1490 |
| Chain | Residue |
| D | PHE114 |
| D | THR117 |
| D | LEU120 |
| D | ASP121 |
| site_id | CC5 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE MRD A 1491 |
| Chain | Residue |
| A | PRO164 |
| A | SER178 |
| A | ILE199 |
| A | MET283 |
| A | ALA284 |
| A | ILE285 |
| A | GLY286 |
| A | ARG287 |
| A | HOH2041 |
| site_id | CC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MPD D 1491 |
| Chain | Residue |
| D | PRO164 |
| D | SER178 |
| D | ILE199 |
| D | MET283 |
| D | ALA284 |
| D | ILE285 |
| D | GLY286 |
| D | ARG287 |
| site_id | CC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MRD A 1492 |
| Chain | Residue |
| A | PHE123 |
| A | LEU124 |
| A | GLU149 |
| A | HOH2015 |
| site_id | CC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MPD D 1492 |
| Chain | Residue |
| D | THR360 |
| D | ARG361 |
| D | GLY376 |
| D | LEU377 |
| D | LEU425 |
Functional Information from PROSITE/UniProt
| site_id | PS00076 |
| Number of Residues | 11 |
| Details | PYRIDINE_REDOX_1 Pyridine nucleotide-disulphide oxidoreductases class-I active site. GGtCVnvGCVP |
| Chain | Residue | Details |
| A | GLY49-PRO59 |
