6OEZ
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-N-(Cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrro-lidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}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 | 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 |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 37 |
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 |
A | HOH660 |
B | GLY127 |
B | ALA159 |
B | THR160 |
B | GLY161 |
B | ARG287 |
B | ARG290 |
B | GLY326 |
B | ASP327 |
B | MET333 |
B | LEU334 |
B | ILE10 |
B | THR335 |
B | PRO336 |
B | HOH604 |
B | HOH632 |
B | HOH645 |
B | HOH647 |
B | HOH663 |
B | HOH666 |
B | GLY11 |
B | GLY13 |
B | SER14 |
B | GLY15 |
B | VAL34 |
B | ASP35 |
site_id | AC2 |
Number of Residues | 8 |
Details | binding site for residue EPE B 502 |
Chain | Residue |
B | ASN91 |
B | LYS93 |
B | THR140 |
B | ALA141 |
B | TRP163 |
B | ARG290 |
B | ASP293 |
B | HOH601 |
site_id | AC3 |
Number of Residues | 7 |
Details | binding site for residue M9J B 503 |
Chain | Residue |
A | HIS461 |
B | TRP21 |
B | VAL58 |
B | SER109 |
B | TYR110 |
B | MET113 |
B | ASP116 |
site_id | AC4 |
Number of Residues | 35 |
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 | ALA46 |
A | ALA47 |
A | GLY50 |
A | THR51 |
A | CYS52 |
A | GLY56 |
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 | HOH625 |
A | HOH633 |
A | HOH658 |
A | HOH670 |
B | HIS461 |
B | HOH659 |
site_id | AC5 |
Number of Residues | 11 |
Details | binding site for residue EPE A 502 |
Chain | Residue |
A | PHE396 |
A | PRO398 |
A | LEU399 |
A | PRO462 |
A | THR463 |
A | SER464 |
A | GLU466 |
A | GLU467 |
A | SER470 |
A | HOH662 |
B | LYS61 |
site_id | AC6 |
Number of Residues | 9 |
Details | binding site for residue M9J A 503 |
Chain | Residue |
A | GLU18 |
A | TRP21 |
A | TYR110 |
A | GLY112 |
A | MET113 |
A | ASP116 |
A | ILE339 |
B | HIS461 |
A | LEU17 |
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 |