2WPF
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00085762)
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 | 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 | 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 | 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 | 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 | 39 |
| Details | BINDING SITE FOR RESIDUE FAD A 998 |
| Chain | Residue |
| A | ILE10 |
| A | ALA47 |
| A | GLY50 |
| A | THR51 |
| A | CYS52 |
| A | GLY56 |
| A | CYS57 |
| A | LYS60 |
| A | GLY125 |
| A | TRP126 |
| A | GLY127 |
| A | GLY11 |
| A | ALA159 |
| A | THR160 |
| A | GLY161 |
| A | PHE198 |
| A | ARG287 |
| A | ARG290 |
| A | GLY326 |
| A | ASP327 |
| A | MET333 |
| A | LEU334 |
| A | GLY13 |
| A | THR335 |
| A | PRO336 |
| A | HOH2017 |
| A | HOH2272 |
| A | HOH2370 |
| A | HOH2371 |
| A | HOH2372 |
| A | HOH2373 |
| A | HOH2374 |
| B | HIS461 |
| A | SER14 |
| A | GLY15 |
| A | VAL34 |
| A | ASP35 |
| A | VAL36 |
| A | ALA46 |
| site_id | AC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE WPF A 1000 |
| Chain | Residue |
| A | SER14 |
| A | LEU17 |
| A | GLU18 |
| A | TRP21 |
| A | GLY49 |
| A | TYR110 |
| A | MET113 |
| A | LEU120 |
| A | HOH2023 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL A 1489 |
| Chain | Residue |
| A | ASN91 |
| A | TRP92 |
| A | LYS93 |
| A | HOH2071 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL A 1490 |
| Chain | Residue |
| A | TYR221 |
| A | ARG222 |
| A | HOH2204 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE CL A 1491 |
| Chain | Residue |
| A | ILE199 |
| A | ALA284 |
| A | GLY286 |
| A | HOH2166 |
| A | HOH2238 |
| site_id | AC6 |
| Number of Residues | 41 |
| Details | BINDING SITE FOR RESIDUE FAD B 998 |
| Chain | Residue |
| B | HOH2289 |
| B | HOH2290 |
| A | HIS461 |
| A | HOH2352 |
| B | ILE10 |
| B | GLY11 |
| B | GLY13 |
| B | SER14 |
| B | GLY15 |
| B | VAL34 |
| B | ASP35 |
| B | VAL36 |
| B | ALA46 |
| B | ALA47 |
| B | GLY50 |
| B | THR51 |
| B | CYS52 |
| B | VAL55 |
| B | GLY56 |
| B | CYS57 |
| B | LYS60 |
| B | GLY125 |
| B | TRP126 |
| 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 | HOH2016 |
| B | HOH2191 |
| B | HOH2192 |
| B | HOH2287 |
| B | HOH2288 |
| site_id | AC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE WPF B 1000 |
| Chain | Residue |
| B | SER14 |
| B | GLU18 |
| B | TRP21 |
| B | GLY49 |
| B | TYR110 |
| B | MET113 |
| B | PHE114 |
| B | LEU120 |
| B | ILE339 |
| site_id | AC8 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL B 1489 |
| Chain | Residue |
| B | ARG222 |
| B | HOH2166 |
| site_id | AC9 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL B 1490 |
| Chain | Residue |
| B | TRP92 |
| B | LYS93 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE BR B 1491 |
| Chain | Residue |
| B | ASN224 |
| B | LEU225 |
| B | ARG228 |
| B | ARG235 |
| site_id | BC2 |
| Number of Residues | 37 |
| Details | BINDING SITE FOR RESIDUE FAD C 998 |
| Chain | Residue |
| C | ILE10 |
| C | GLY11 |
| C | GLY13 |
| C | SER14 |
| C | GLY15 |
| C | VAL34 |
| C | ASP35 |
| C | ALA46 |
| C | ALA47 |
| C | GLY50 |
| C | THR51 |
| C | CYS52 |
| C | VAL55 |
| C | GLY56 |
| C | CYS57 |
| C | LYS60 |
| C | GLY125 |
| C | TRP126 |
| C | GLY127 |
| C | ALA159 |
| C | THR160 |
| C | GLY161 |
| C | ILE199 |
| C | ARG287 |
| C | ARG290 |
| C | GLY326 |
| C | ASP327 |
| C | MET333 |
| C | LEU334 |
| C | THR335 |
| C | PRO336 |
| C | HOH2002 |
| C | HOH2012 |
| C | HOH2196 |
| C | HOH2282 |
| D | HIS461 |
| D | HOH2325 |
| site_id | BC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE WPF C 1000 |
| Chain | Residue |
| C | SER14 |
| C | LEU17 |
| C | GLU18 |
| C | TRP21 |
| C | GLY49 |
| C | TYR110 |
| C | MET113 |
| C | ILE339 |
| site_id | BC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL C 1490 |
| Chain | Residue |
| C | TYR221 |
| C | ARG222 |
| C | HOH2154 |
| site_id | BC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL C 1491 |
| Chain | Residue |
| C | LYS89 |
| C | ASN91 |
| C | TRP92 |
| C | LYS93 |
| site_id | BC6 |
| Number of Residues | 41 |
| Details | BINDING SITE FOR RESIDUE FAD D 998 |
| Chain | Residue |
| C | HIS461 |
| 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 | GLY56 |
| D | CYS57 |
| D | LYS60 |
| D | GLY125 |
| D | GLY127 |
| D | ALA159 |
| D | THR160 |
| D | GLY161 |
| D | PHE198 |
| D | ILE199 |
| D | ARG287 |
| D | ARG290 |
| D | GLY326 |
| D | ASP327 |
| D | MET333 |
| D | LEU334 |
| D | THR335 |
| D | PRO336 |
| D | ALA338 |
| D | HOH2037 |
| D | HOH2156 |
| D | HOH2341 |
| D | HOH2342 |
| D | HOH2343 |
| D | HOH2344 |
| D | HOH2345 |
| D | HOH2346 |
| site_id | BC7 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE WPF D 1000 |
| Chain | Residue |
| D | SER14 |
| D | LEU17 |
| D | GLU18 |
| D | TRP21 |
| D | GLY49 |
| D | TYR110 |
| D | MET113 |
| D | PHE114 |
| D | HOH2014 |
| D | HOH2016 |
| site_id | BC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE BR D 1489 |
| Chain | Residue |
| D | ASN224 |
| D | ARG228 |
| D | ARG235 |
| site_id | BC9 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE BR D 1490 |
| Chain | Residue |
| D | ARG222 |
| D | HOH2197 |
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 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton acceptor => ECO:0000250 |
| Chain | Residue | Details |
| A | HIS461 | |
| B | HIS461 | |
| C | HIS461 | |
| D | HIS461 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000250 |
| Chain | Residue | Details |
| A | ASP35 | |
| B | ASP35 | |
| C | ASP35 | |
| D | ASP35 |
