2BP1
Structure of the aflatoxin aldehyde reductase in complex with NADPH
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| A | 0004033 | molecular_function | aldo-keto reductase (NADPH) activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005739 | cellular_component | mitochondrion |
| A | 0005794 | cellular_component | Golgi apparatus |
| A | 0005829 | cellular_component | cytosol |
| A | 0005975 | biological_process | carbohydrate metabolic process |
| A | 0006081 | biological_process | cellular aldehyde metabolic process |
| A | 0006629 | biological_process | lipid metabolic process |
| A | 0009055 | molecular_function | electron transfer activity |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0019119 | molecular_function | phenanthrene-9,10-epoxide hydrolase activity |
| A | 0044597 | biological_process | daunorubicin metabolic process |
| A | 0044598 | biological_process | doxorubicin metabolic process |
| A | 0070062 | cellular_component | extracellular exosome |
| B | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| B | 0004033 | molecular_function | aldo-keto reductase (NADPH) activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005739 | cellular_component | mitochondrion |
| B | 0005794 | cellular_component | Golgi apparatus |
| B | 0005829 | cellular_component | cytosol |
| B | 0005975 | biological_process | carbohydrate metabolic process |
| B | 0006081 | biological_process | cellular aldehyde metabolic process |
| B | 0006629 | biological_process | lipid metabolic process |
| B | 0009055 | molecular_function | electron transfer activity |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0019119 | molecular_function | phenanthrene-9,10-epoxide hydrolase activity |
| B | 0044597 | biological_process | daunorubicin metabolic process |
| B | 0044598 | biological_process | doxorubicin metabolic process |
| B | 0070062 | cellular_component | extracellular exosome |
| C | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| C | 0004033 | molecular_function | aldo-keto reductase (NADPH) activity |
| C | 0005515 | molecular_function | protein binding |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005739 | cellular_component | mitochondrion |
| C | 0005794 | cellular_component | Golgi apparatus |
| C | 0005829 | cellular_component | cytosol |
| C | 0005975 | biological_process | carbohydrate metabolic process |
| C | 0006081 | biological_process | cellular aldehyde metabolic process |
| C | 0006629 | biological_process | lipid metabolic process |
| C | 0009055 | molecular_function | electron transfer activity |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0019119 | molecular_function | phenanthrene-9,10-epoxide hydrolase activity |
| C | 0044597 | biological_process | daunorubicin metabolic process |
| C | 0044598 | biological_process | doxorubicin metabolic process |
| C | 0070062 | cellular_component | extracellular exosome |
| D | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| D | 0004033 | molecular_function | aldo-keto reductase (NADPH) activity |
| D | 0005515 | molecular_function | protein binding |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005739 | cellular_component | mitochondrion |
| D | 0005794 | cellular_component | Golgi apparatus |
| D | 0005829 | cellular_component | cytosol |
| D | 0005975 | biological_process | carbohydrate metabolic process |
| D | 0006081 | biological_process | cellular aldehyde metabolic process |
| D | 0006629 | biological_process | lipid metabolic process |
| D | 0009055 | molecular_function | electron transfer activity |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0019119 | molecular_function | phenanthrene-9,10-epoxide hydrolase activity |
| D | 0044597 | biological_process | daunorubicin metabolic process |
| D | 0044598 | biological_process | doxorubicin metabolic process |
| D | 0070062 | cellular_component | extracellular exosome |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE FLC A1362 |
| Chain | Residue |
| A | MET46 |
| A | MET77 |
| A | TYR78 |
| A | HIS142 |
| A | TRP257 |
| A | TYR261 |
| A | ARG264 |
| A | ARG360 |
| A | NDP1361 |
| site_id | AC2 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE FLC B1362 |
| Chain | Residue |
| B | MET46 |
| B | MET77 |
| B | TYR78 |
| B | HIS142 |
| B | TRP257 |
| B | THR260 |
| B | TYR261 |
| B | ARG264 |
| B | ARG360 |
| B | NDP1361 |
| site_id | AC3 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE FLC C1362 |
| Chain | Residue |
| C | MET46 |
| C | MET77 |
| C | TYR78 |
| C | HIS142 |
| C | TRP257 |
| C | TYR261 |
| C | ARG264 |
| C | ARG360 |
| C | NDP1361 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE FLC D1362 |
| Chain | Residue |
| D | MET46 |
| D | MET77 |
| D | TYR78 |
| D | HIS142 |
| D | TYR261 |
| D | ARG264 |
| D | ARG360 |
| D | NDP1361 |
| site_id | AC5 |
| Number of Residues | 36 |
| Details | BINDING SITE FOR RESIDUE NDP A1361 |
| Chain | Residue |
| A | GLY44 |
| A | THR45 |
| A | MET46 |
| A | ARG51 |
| A | ASP73 |
| A | TYR78 |
| A | HIS142 |
| A | SER172 |
| A | ASN173 |
| A | GLN198 |
| A | TYR226 |
| A | ASN227 |
| A | PRO228 |
| A | LEU229 |
| A | ALA230 |
| A | GLY231 |
| A | GLY232 |
| A | THR235 |
| A | LYS237 |
| A | TYR238 |
| A | ARG251 |
| A | TYR261 |
| A | ILE315 |
| A | GLY317 |
| A | MET318 |
| A | SER319 |
| A | GLN323 |
| A | GLN326 |
| A | ASN327 |
| A | FLC1362 |
| A | HOH2118 |
| A | HOH2123 |
| A | HOH2147 |
| A | HOH2148 |
| A | HOH2149 |
| A | HOH2150 |
| site_id | AC6 |
| Number of Residues | 35 |
| Details | BINDING SITE FOR RESIDUE NDP B1361 |
| Chain | Residue |
| B | ASN327 |
| B | FLC1362 |
| B | HOH2079 |
| B | HOH2140 |
| B | HOH2141 |
| B | HOH2142 |
| B | HOH2143 |
| B | HOH2144 |
| B | GLY44 |
| B | THR45 |
| B | MET46 |
| B | ASP73 |
| B | TYR78 |
| B | HIS142 |
| B | SER172 |
| B | ASN173 |
| B | GLN198 |
| B | TYR226 |
| B | ASN227 |
| B | PRO228 |
| B | LEU229 |
| B | ALA230 |
| B | GLY231 |
| B | GLY232 |
| B | THR235 |
| B | LYS237 |
| B | TYR238 |
| B | ARG251 |
| B | TYR261 |
| B | ILE315 |
| B | GLY317 |
| B | MET318 |
| B | SER319 |
| B | GLN323 |
| B | GLN326 |
| site_id | AC7 |
| Number of Residues | 35 |
| Details | BINDING SITE FOR RESIDUE NDP C1361 |
| Chain | Residue |
| C | GLY44 |
| C | THR45 |
| C | MET46 |
| C | ASP73 |
| C | TYR78 |
| C | SER172 |
| C | ASN173 |
| C | GLN198 |
| C | TYR226 |
| C | ASN227 |
| C | PRO228 |
| C | LEU229 |
| C | ALA230 |
| C | GLY231 |
| C | GLY232 |
| C | THR235 |
| C | LYS237 |
| C | TYR238 |
| C | GLY250 |
| C | ARG251 |
| C | TYR261 |
| C | ILE315 |
| C | GLY317 |
| C | MET318 |
| C | SER319 |
| C | GLN323 |
| C | GLN326 |
| C | ASN327 |
| C | ARG360 |
| C | FLC1362 |
| C | HOH2080 |
| C | HOH2142 |
| C | HOH2143 |
| C | HOH2144 |
| C | HOH2145 |
| site_id | AC8 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NDP D1361 |
| Chain | Residue |
| D | GLY44 |
| D | THR45 |
| D | MET46 |
| D | ASP73 |
| D | TYR78 |
| D | SER172 |
| D | ASN173 |
| D | GLN198 |
| D | TYR226 |
| D | ASN227 |
| D | PRO228 |
| D | LEU229 |
| D | ALA230 |
| D | GLY231 |
| D | GLY232 |
| D | LYS237 |
| D | TYR238 |
| D | GLY250 |
| D | ARG251 |
| D | TYR261 |
| D | ILE315 |
| D | GLY317 |
| D | MET318 |
| D | SER319 |
| D | GLN323 |
| D | GLN326 |
| D | ASN327 |
| D | ARG360 |
| D | FLC1362 |
| D | HOH2067 |
| D | HOH2099 |
| D | HOH2100 |
| D | HOH2101 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton donor => ECO:0000250 |
| Chain | Residue | Details |
| A | TYR78 | |
| B | TYR78 | |
| C | TYR78 | |
| D | TYR78 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 24 |
| Details | BINDING: BINDING => ECO:0000269|Ref.14 |
| Chain | Residue | Details |
| A | ASP73 | |
| B | ASN227 | |
| B | ARG251 | |
| B | SER319 | |
| C | ASP73 | |
| C | SER172 | |
| C | GLN198 | |
| C | ASN227 | |
| C | ARG251 | |
| C | SER319 | |
| D | ASP73 | |
| A | SER172 | |
| D | SER172 | |
| D | GLN198 | |
| D | ASN227 | |
| D | ARG251 | |
| D | SER319 | |
| A | GLN198 | |
| A | ASN227 | |
| A | ARG251 | |
| A | SER319 | |
| B | ASP73 | |
| B | SER172 | |
| B | GLN198 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 16 |
| Details | BINDING: BINDING => ECO:0000250 |
| Chain | Residue | Details |
| A | HIS142 | |
| C | TYR261 | |
| C | ARG264 | |
| C | ARG360 | |
| D | HIS142 | |
| D | TYR261 | |
| D | ARG264 | |
| D | ARG360 | |
| A | TYR261 | |
| A | ARG264 | |
| A | ARG360 | |
| B | HIS142 | |
| B | TYR261 | |
| B | ARG264 | |
| B | ARG360 | |
| C | HIS142 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | SITE: Lowers pKa of active site Tyr => ECO:0000250 |
| Chain | Residue | Details |
| A | LYS106 | |
| B | LYS106 | |
| C | LYS106 | |
| D | LYS106 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:Q8CG76 |
| Chain | Residue | Details |
| A | SER41 | |
| B | SER41 | |
| C | SER41 | |
| D | SER41 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 4 |
| Details | MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:Q8CG76 |
| Chain | Residue | Details |
| A | LYS129 | |
| B | LYS129 | |
| C | LYS129 | |
| D | LYS129 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | MOD_RES: N6-succinyllysine => ECO:0000250|UniProtKB:Q8CG76 |
| Chain | Residue | Details |
| A | LYS237 | |
| B | LYS237 | |
| C | LYS237 | |
| D | LYS237 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 4 |
| Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163, ECO:0007744|PubMed:24275569 |
| Chain | Residue | Details |
| A | SER256 | |
| B | SER256 | |
| C | SER256 | |
| D | SER256 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| A | TYR78 | |
| A | ASN108 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| B | TYR78 | |
| B | ASN108 |
| site_id | CSA3 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| C | TYR78 | |
| C | ASN108 |
| site_id | CSA4 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| D | TYR78 | |
| D | ASN108 |
| site_id | CSA5 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| A | LYS106 | |
| A | TYR78 |
| site_id | CSA6 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| B | LYS106 | |
| B | TYR78 |
| site_id | CSA7 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| C | LYS106 | |
| C | TYR78 |
| site_id | CSA8 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 2alr |
| Chain | Residue | Details |
| D | LYS106 | |
| D | TYR78 |
