1OO6
Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN23862
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003955 | molecular_function | NAD(P)H dehydrogenase (quinone) activity |
| A | 0004155 | molecular_function | 6,7-dihydropteridine reductase activity |
| A | 0005829 | cellular_component | cytosol |
| A | 0010181 | molecular_function | FMN binding |
| A | 0016020 | cellular_component | membrane |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0042803 | molecular_function | protein homodimerization activity |
| A | 0046256 | biological_process | 2,4,6-trinitrotoluene catabolic process |
| A | 0046857 | molecular_function | oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor |
| B | 0003955 | molecular_function | NAD(P)H dehydrogenase (quinone) activity |
| B | 0004155 | molecular_function | 6,7-dihydropteridine reductase activity |
| B | 0005829 | cellular_component | cytosol |
| B | 0010181 | molecular_function | FMN binding |
| B | 0016020 | cellular_component | membrane |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0042803 | molecular_function | protein homodimerization activity |
| B | 0046256 | biological_process | 2,4,6-trinitrotoluene catabolic process |
| B | 0046857 | molecular_function | oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FMN A 218 |
| Chain | Residue |
| A | ARG10 |
| A | LYS205 |
| A | ARG207 |
| A | SN2221 |
| A | HOH270 |
| A | HOH276 |
| A | HOH285 |
| A | HOH315 |
| B | PRO38 |
| B | SER39 |
| B | SER40 |
| A | HIS11 |
| B | THR41 |
| B | ASN42 |
| B | GLN142 |
| B | LEU145 |
| A | SER12 |
| A | LYS14 |
| A | ASN71 |
| A | PRO163 |
| A | ILE164 |
| A | GLU165 |
| A | GLY166 |
| site_id | AC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE SN2 A 219 |
| Chain | Residue |
| A | THR41 |
| A | ALA116 |
| A | LYS119 |
| A | GLY120 |
| A | PHE124 |
| B | LYS14 |
| B | LYS74 |
| B | FMN220 |
| site_id | AC3 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE FMN B 220 |
| Chain | Residue |
| A | PRO38 |
| A | SER39 |
| A | SER40 |
| A | ASN42 |
| A | GLN142 |
| A | LEU145 |
| A | SN2219 |
| A | HOH248 |
| B | ARG10 |
| B | HIS11 |
| B | SER12 |
| B | LYS14 |
| B | LYS74 |
| B | PRO163 |
| B | ILE164 |
| B | GLU165 |
| B | GLY166 |
| B | LYS205 |
| B | ARG207 |
| B | HOH236 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE SN2 A 221 |
| Chain | Residue |
| A | LYS14 |
| A | PHE70 |
| A | ASN71 |
| A | LYS74 |
| A | PHE199 |
| A | FMN218 |
| A | HOH301 |
| A | HOH315 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 6 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:11020276, ECO:0000269|PubMed:11491290, ECO:0000269|PubMed:15684426 |
| Chain | Residue | Details |
| A | ARG10 | |
| A | GLU165 | |
| A | LYS205 | |
| B | ARG10 | |
| B | GLU165 | |
| B | LYS205 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 10 |
| Details | BINDING: BINDING => ECO:0000250|UniProtKB:Q01234 |
| Chain | Residue | Details |
| A | LYS14 | |
| B | ARG107 | |
| A | THR41 | |
| A | ASN71 | |
| A | LYS74 | |
| A | ARG107 | |
| B | LYS14 | |
| B | THR41 | |
| B | ASN71 | |
| B | LYS74 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 3 |
| Details | M-CSA 211 |
| Chain | Residue | Details |
| A | LYS14 | electrostatic stabiliser, hydrogen bond donor |
| A | LYS74 | electrostatic stabiliser, hydrogen bond donor |
| A | GLU165 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA2 |
| Number of Residues | 3 |
| Details | M-CSA 211 |
| Chain | Residue | Details |
| B | LYS14 | electrostatic stabiliser, hydrogen bond donor |
| B | LYS74 | electrostatic stabiliser, hydrogen bond donor |
| B | GLU165 | electrostatic stabiliser, hydrogen bond donor |
