4NEV
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
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 | 32 |
| Details | BINDING SITE FOR RESIDUE FAD A 501 |
| 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 | ARG287 |
| A | ARG290 |
| A | GLY326 |
| A | ASP327 |
| A | MET333 |
| A | LEU334 |
| A | THR335 |
| A | GLY13 |
| A | PRO336 |
| A | ALA338 |
| B | HIS461 |
| A | SER14 |
| A | GLY15 |
| A | VAL34 |
| A | ASP35 |
| A | VAL36 |
| A | ALA46 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE 2JR A 502 |
| Chain | Residue |
| A | LEU17 |
| A | TRP21 |
| A | SER109 |
| A | MET113 |
| A | ASP116 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 503 |
| Chain | Residue |
| A | GLY197 |
| A | PHE198 |
| A | HOH626 |
| A | HOH628 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 504 |
| Chain | Residue |
| A | TYR221 |
| A | ARG222 |
| A | ASN223 |
| A | ARG228 |
| A | HOH628 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 A 505 |
| Chain | Residue |
| A | LYS257 |
| A | SER259 |
| site_id | AC6 |
| Number of Residues | 32 |
| Details | BINDING SITE FOR RESIDUE FAD B 501 |
| Chain | Residue |
| A | HIS461 |
| B | ILE10 |
| B | GLY11 |
| B | GLY13 |
| B | SER14 |
| B | GLY15 |
| B | VAL34 |
| B | ASP35 |
| B | ALA46 |
| B | ALA47 |
| B | GLY50 |
| B | THR51 |
| B | CYS52 |
| B | GLY56 |
| B | CYS57 |
| B | LYS60 |
| B | TRP126 |
| B | GLY127 |
| B | ALA159 |
| B | THR160 |
| B | GLY161 |
| B | ARG287 |
| B | ARG290 |
| B | GLY326 |
| B | ASP327 |
| B | MET333 |
| B | LEU334 |
| B | THR335 |
| B | PRO336 |
| B | HOH602 |
| B | HOH603 |
| B | HOH627 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE 2JR B 502 |
| Chain | Residue |
| B | TRP21 |
| B | SER109 |
| B | GLY112 |
| B | MET113 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 503 |
| Chain | Residue |
| B | GLY197 |
| B | PHE198 |
| B | GLY286 |
| site_id | AC9 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 504 |
| Chain | Residue |
| B | ARG189 |
| B | ARG190 |
| site_id | BC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 505 |
| Chain | Residue |
| B | TYR455 |
| B | ASN456 |
| B | ARG472 |
| site_id | BC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 506 |
| Chain | Residue |
| A | TYR455 |
| A | ASN456 |
| A | ARG472 |
| B | ARG355 |
| site_id | BC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 507 |
| Chain | Residue |
| B | LYS257 |
| B | SER259 |
| site_id | BC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EPE B 508 |
| Chain | Residue |
| B | LYS93 |
| B | THR140 |
| B | ALA141 |
| B | ARG290 |
| B | ASN292 |
| B | ASP293 |
| B | ASN91 |
| site_id | BC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE 2JR B 509 |
| Chain | Residue |
| B | PRO42 |
| B | PRO42 |
| B | TYR183 |
| B | TYR183 |
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 |
