1BZL
CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE-BASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004362 | molecular_function | glutathione-disulfide reductase (NADPH) activity |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005739 | cellular_component | mitochondrion |
| A | 0005829 | cellular_component | cytosol |
| A | 0006749 | biological_process | glutathione metabolic process |
| 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 | 0034599 | biological_process | cellular response to oxidative stress |
| A | 0045454 | biological_process | cell redox homeostasis |
| A | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| A | 0098869 | biological_process | cellular oxidant detoxification |
| B | 0004362 | molecular_function | glutathione-disulfide reductase (NADPH) activity |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005739 | cellular_component | mitochondrion |
| B | 0005829 | cellular_component | cytosol |
| B | 0006749 | biological_process | glutathione metabolic process |
| 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 | 0034599 | biological_process | cellular response to oxidative stress |
| B | 0045454 | biological_process | cell redox homeostasis |
| B | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| B | 0098869 | biological_process | cellular oxidant detoxification |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 36 |
| Details | BINDING SITE FOR RESIDUE FAD A 601 |
| Chain | Residue |
| A | GLY12 |
| A | THR52 |
| A | CYS53 |
| A | VAL56 |
| A | CYS58 |
| A | LYS61 |
| A | GLY126 |
| A | GLY128 |
| A | ALA160 |
| A | SER161 |
| A | GLY162 |
| A | GLY14 |
| A | ARG288 |
| A | ARG291 |
| A | GLY326 |
| A | ASP327 |
| A | MET333 |
| A | LEU334 |
| A | THR335 |
| A | PRO336 |
| A | ALA338 |
| A | HOH622 |
| A | SER15 |
| A | HOH637 |
| A | HOH679 |
| A | HOH700 |
| A | HOH717 |
| B | HIS461 |
| B | PRO462 |
| B | HOH685 |
| A | GLY16 |
| A | ASP36 |
| A | VAL37 |
| A | SER47 |
| A | ALA48 |
| A | GLY51 |
| site_id | AC2 |
| Number of Residues | 35 |
| Details | BINDING SITE FOR RESIDUE FAD B 602 |
| Chain | Residue |
| A | HIS461 |
| A | PRO462 |
| A | HOH718 |
| B | GLY12 |
| B | GLY14 |
| B | SER15 |
| B | GLY16 |
| B | ASP36 |
| B | VAL37 |
| B | SER47 |
| B | ALA48 |
| B | GLY51 |
| B | THR52 |
| B | CYS53 |
| B | VAL56 |
| B | GLY57 |
| B | CYS58 |
| B | LYS61 |
| B | GLY126 |
| B | TRP127 |
| B | GLY128 |
| B | ALA160 |
| B | SER161 |
| B | GLY162 |
| B | ARG288 |
| B | ARG291 |
| B | LEU295 |
| B | GLY326 |
| B | ASP327 |
| B | MET333 |
| B | LEU334 |
| B | THR335 |
| B | PRO336 |
| B | HOH689 |
| B | HOH764 |
| site_id | AC3 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE GCG A 603 |
| Chain | Residue |
| A | SER15 |
| A | LEU18 |
| A | GLU19 |
| A | VAL54 |
| A | VAL59 |
| A | SER110 |
| A | TYR111 |
| A | ILE339 |
| A | HOH714 |
| A | HOH822 |
| A | HOH823 |
| B | PHE396 |
| B | HIS461 |
| B | THR463 |
| B | SER464 |
| B | GLU466 |
| B | GLU467 |
| B | SER470 |
| site_id | AC4 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE GCG A 604 |
| Chain | Residue |
| A | SER470 |
| A | HOH639 |
| A | HOH766 |
| A | HOH787 |
| A | HOH824 |
| B | GLU19 |
| B | TRP22 |
| B | VAL59 |
| B | SER110 |
| B | TYR111 |
| B | THR335 |
| B | PRO336 |
| B | ILE339 |
| B | HOH669 |
| A | PHE396 |
| A | PRO398 |
| A | LEU399 |
| A | LYS402 |
| A | GLY459 |
| A | HIS461 |
| A | THR463 |
| A | SER464 |
| A | GLU466 |
| A | GLU467 |
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 | GLY50-PRO60 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Proton acceptor => ECO:0000250 |
| Chain | Residue | Details |
| A | HIS461 | |
| B | HIS461 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ASP36 | |
| B | ASP36 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 7 |
| Details | Annotated By Reference To The Literature 1get |
| Chain | Residue | Details |
| A | GLU466 | |
| A | HIS461 | |
| B | PHE199 | |
| B | CYS58 | |
| B | LYS61 | |
| B | CYS53 | |
| B | GLU203 |
| site_id | CSA2 |
| Number of Residues | 7 |
| Details | Annotated By Reference To The Literature 1get |
| Chain | Residue | Details |
| A | LYS61 | |
| A | PHE199 | |
| A | CYS58 | |
| A | CYS53 | |
| A | GLU203 | |
| B | GLU466 | |
| B | HIS461 |
