6OEX
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 39 |
| Details | binding site for residue FAD B 501 |
| Chain | Residue |
| A | HIS461 |
| B | ALA46 |
| B | ALA47 |
| B | GLY50 |
| B | THR51 |
| B | CYS52 |
| B | GLY56 |
| B | CYS57 |
| B | LYS60 |
| B | GLY125 |
| B | TRP126 |
| B | ILE10 |
| B | GLY127 |
| B | ALA159 |
| B | THR160 |
| B | GLY161 |
| B | PHE198 |
| B | ARG287 |
| B | ARG290 |
| B | GLY326 |
| B | ASP327 |
| B | MET333 |
| B | GLY11 |
| B | LEU334 |
| B | THR335 |
| B | PRO336 |
| B | HOH623 |
| B | HOH624 |
| B | HOH640 |
| B | HOH671 |
| B | HOH672 |
| B | HOH673 |
| B | HOH684 |
| B | GLY13 |
| B | SER14 |
| B | GLY15 |
| B | VAL34 |
| B | ASP35 |
| B | VAL36 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue EPE B 502 |
| Chain | Residue |
| B | ASN91 |
| B | THR140 |
| B | ALA141 |
| B | TRP163 |
| B | ARG290 |
| B | ASP293 |
| B | HOH778 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 B 503 |
| Chain | Residue |
| B | LYS257 |
| B | SER259 |
| B | HIS267 |
| B | HOH661 |
| site_id | AC4 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 B 504 |
| Chain | Residue |
| B | ARG189 |
| B | ARG190 |
| site_id | AC5 |
| Number of Residues | 7 |
| Details | binding site for residue M9Y B 505 |
| Chain | Residue |
| A | LEU399 |
| B | TRP21 |
| B | SER109 |
| B | TYR110 |
| B | GLY112 |
| B | MET113 |
| B | ASP116 |
| site_id | AC6 |
| Number of Residues | 36 |
| Details | binding site for residue FAD A 501 |
| Chain | Residue |
| A | ILE10 |
| A | GLY11 |
| A | GLY13 |
| A | SER14 |
| A | GLY15 |
| A | VAL34 |
| A | ASP35 |
| A | VAL36 |
| A | ALA46 |
| A | ALA47 |
| A | GLY50 |
| A | THR51 |
| A | CYS52 |
| A | CYS57 |
| A | LYS60 |
| A | GLY125 |
| A | TRP126 |
| A | GLY127 |
| A | ALA159 |
| A | THR160 |
| A | GLY161 |
| A | ARG287 |
| A | ARG290 |
| A | GLY326 |
| A | ASP327 |
| A | MET333 |
| A | LEU334 |
| A | THR335 |
| A | PRO336 |
| A | HOH623 |
| A | HOH624 |
| A | HOH631 |
| A | HOH660 |
| A | HOH665 |
| A | HOH675 |
| B | HIS461 |
| site_id | AC7 |
| Number of Residues | 11 |
| Details | binding site for residue EPE A 502 |
| Chain | Residue |
| A | THR463 |
| A | SER464 |
| A | GLU466 |
| A | GLU467 |
| A | SER470 |
| A | HOH720 |
| B | LYS61 |
| A | PHE396 |
| A | PRO398 |
| A | LEU399 |
| A | PRO462 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | binding site for residue M9Y A 503 |
| Chain | Residue |
| A | TRP21 |
| A | VAL58 |
| A | SER109 |
| A | TYR110 |
| A | GLY112 |
| A | MET113 |
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 |
| B | GLY49-PRO59 |
