2WP5
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00065414)
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 | 37 |
Details | BINDING SITE FOR RESIDUE FAD A 998 |
Chain | Residue |
A | ILE10 |
A | ALA47 |
A | GLY50 |
A | THR51 |
A | CYS52 |
A | VAL55 |
A | GLY56 |
A | CYS57 |
A | LYS60 |
A | GLY125 |
A | TRP126 |
A | GLY11 |
A | GLY127 |
A | ALA159 |
A | THR160 |
A | GLY161 |
A | ARG287 |
A | ARG290 |
A | GLY326 |
A | ASP327 |
A | MET333 |
A | LEU334 |
A | GLY13 |
A | THR335 |
A | PRO336 |
A | HOH2001 |
A | HOH2043 |
A | HOH2048 |
A | HOH2071 |
B | HIS461 |
B | PRO462 |
A | SER14 |
A | GLY15 |
A | VAL34 |
A | ASP35 |
A | VAL36 |
A | ALA46 |
site_id | AC2 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE WP5 A 1000 |
Chain | Residue |
A | SER14 |
A | LEU17 |
A | GLU18 |
A | TRP21 |
A | GLY49 |
A | TYR110 |
A | MET113 |
A | PHE114 |
site_id | AC3 |
Number of Residues | 32 |
Details | BINDING SITE FOR RESIDUE FAD B 998 |
Chain | Residue |
A | HIS461 |
A | HOH2068 |
B | GLY11 |
B | GLY13 |
B | SER14 |
B | GLY15 |
B | ASP35 |
B | VAL36 |
B | ALA46 |
B | ALA47 |
B | GLY50 |
B | THR51 |
B | CYS52 |
B | GLY56 |
B | CYS57 |
B | LYS60 |
B | GLY125 |
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 | HOH2002 |
B | HOH2011 |
site_id | AC4 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE WP5 B 1000 |
Chain | Residue |
B | SER14 |
B | LEU17 |
B | GLU18 |
B | TRP21 |
B | GLY49 |
B | TYR110 |
B | MET113 |
site_id | AC5 |
Number of Residues | 33 |
Details | BINDING SITE FOR RESIDUE FAD C 998 |
Chain | Residue |
C | GLY127 |
C | ALA159 |
C | THR160 |
C | GLY161 |
C | PHE198 |
C | ARG287 |
C | ARG290 |
C | GLY326 |
C | ASP327 |
C | MET333 |
C | LEU334 |
C | THR335 |
C | PRO336 |
C | ALA338 |
C | HOH2034 |
C | HOH2035 |
C | HOH2036 |
D | HIS461 |
C | ILE10 |
C | GLY11 |
C | GLY13 |
C | SER14 |
C | GLY15 |
C | VAL34 |
C | ASP35 |
C | VAL36 |
C | ALA46 |
C | ALA47 |
C | GLY50 |
C | THR51 |
C | CYS52 |
C | CYS57 |
C | LYS60 |
site_id | AC6 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE WP5 C 1000 |
Chain | Residue |
C | SER14 |
C | LEU17 |
C | GLU18 |
C | TRP21 |
C | GLY49 |
C | TYR110 |
C | MET113 |
site_id | AC7 |
Number of Residues | 38 |
Details | BINDING SITE FOR RESIDUE FAD D 998 |
Chain | Residue |
C | HIS461 |
C | HOH2031 |
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 | VAL55 |
D | GLY56 |
D | CYS57 |
D | LYS60 |
D | GLY125 |
D | GLY127 |
D | ALA159 |
D | THR160 |
D | GLY161 |
D | PHE198 |
D | ARG287 |
D | ARG290 |
D | GLY326 |
D | ASP327 |
D | MET333 |
D | LEU334 |
D | THR335 |
D | PRO336 |
D | ALA338 |
D | HOH2020 |
D | HOH2054 |
D | HOH2055 |
D | HOH2056 |
site_id | AC8 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE WP5 D 1000 |
Chain | Residue |
D | SER14 |
D | LEU17 |
D | GLU18 |
D | TRP21 |
D | GLY49 |
D | TYR110 |
D | MET113 |
site_id | AC9 |
Number of Residues | 1 |
Details | BINDING SITE FOR RESIDUE CL B 1487 |
Chain | Residue |
B | ARG222 |
site_id | BC1 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE CL B 1488 |
Chain | Residue |
B | ASN91 |
B | TRP92 |
B | LYS93 |
site_id | BC2 |
Number of Residues | 2 |
Details | BINDING SITE FOR RESIDUE CL C 1487 |
Chain | Residue |
C | TYR221 |
C | ARG222 |
site_id | BC3 |
Number of Residues | 1 |
Details | BINDING SITE FOR RESIDUE CL D 1487 |
Chain | Residue |
D | ARG222 |
site_id | BC4 |
Number of Residues | 2 |
Details | BINDING SITE FOR RESIDUE CL A 1488 |
Chain | Residue |
A | ARG222 |
A | ILE285 |
site_id | BC5 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE CL A 1489 |
Chain | Residue |
A | ASN91 |
A | TRP92 |
A | LYS93 |
site_id | BC6 |
Number of Residues | 1 |
Details | BINDING SITE FOR RESIDUE CL C 1488 |
Chain | Residue |
C | TRP92 |
site_id | BC7 |
Number of Residues | 2 |
Details | BINDING SITE FOR RESIDUE CL D 1488 |
Chain | Residue |
D | ASN91 |
D | TRP92 |
site_id | BC8 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE NA A 1490 |
Chain | Residue |
A | TYR455 |
A | THR457 |
A | CYS469 |
site_id | BC9 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE NA B 1489 |
Chain | Residue |
B | TYR455 |
B | THR457 |
B | CYS469 |
site_id | CC1 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE NA C 1489 |
Chain | Residue |
C | TYR455 |
C | THR457 |
C | CYS469 |
site_id | CC2 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE NA D 1489 |
Chain | Residue |
D | TYR455 |
D | THR457 |
D | CYS469 |
site_id | CC3 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE NA B 1490 |
Chain | Residue |
B | PHE114 |
B | THR117 |
B | LEU120 |
B | ASP121 |
site_id | CC4 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE NA D 1490 |
Chain | Residue |
D | PHE114 |
D | THR117 |
D | LEU120 |
D | ASP121 |
site_id | CC5 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE MRD A 1491 |
Chain | Residue |
A | PRO164 |
A | SER178 |
A | ILE199 |
A | MET283 |
A | ALA284 |
A | ILE285 |
A | GLY286 |
A | ARG287 |
A | HOH2041 |
site_id | CC6 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE MPD D 1491 |
Chain | Residue |
D | PRO164 |
D | SER178 |
D | ILE199 |
D | MET283 |
D | ALA284 |
D | ILE285 |
D | GLY286 |
D | ARG287 |
site_id | CC7 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE MRD A 1492 |
Chain | Residue |
A | PHE123 |
A | LEU124 |
A | GLU149 |
A | HOH2015 |
site_id | CC8 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE MPD D 1492 |
Chain | Residue |
D | THR360 |
D | ARG361 |
D | GLY376 |
D | LEU377 |
D | LEU425 |
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 |