6U49
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0001897 | biological_process | symbiont-mediated cytolysis of host cell |
| A | 0005515 | molecular_function | protein binding |
| A | 0005576 | cellular_component | extracellular region |
| A | 0031640 | biological_process | killing of cells of another organism |
| A | 0035821 | biological_process | modulation of process of another organism |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0051715 | biological_process | cytolysis in another organism |
| A | 0090729 | molecular_function | toxin activity |
| B | 0001897 | biological_process | symbiont-mediated cytolysis of host cell |
| B | 0005515 | molecular_function | protein binding |
| B | 0005576 | cellular_component | extracellular region |
| B | 0031640 | biological_process | killing of cells of another organism |
| B | 0035821 | biological_process | modulation of process of another organism |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0051715 | biological_process | cytolysis in another organism |
| B | 0090729 | molecular_function | toxin activity |
| C | 0001897 | biological_process | symbiont-mediated cytolysis of host cell |
| C | 0005515 | molecular_function | protein binding |
| C | 0005576 | cellular_component | extracellular region |
| C | 0031640 | biological_process | killing of cells of another organism |
| C | 0035821 | biological_process | modulation of process of another organism |
| C | 0042802 | molecular_function | identical protein binding |
| C | 0051715 | biological_process | cytolysis in another organism |
| C | 0090729 | molecular_function | toxin activity |
| D | 0001897 | biological_process | symbiont-mediated cytolysis of host cell |
| D | 0005515 | molecular_function | protein binding |
| D | 0005576 | cellular_component | extracellular region |
| D | 0031640 | biological_process | killing of cells of another organism |
| D | 0035821 | biological_process | modulation of process of another organism |
| D | 0042802 | molecular_function | identical protein binding |
| D | 0051715 | biological_process | cytolysis in another organism |
| D | 0090729 | molecular_function | toxin activity |
| E | 0001897 | biological_process | symbiont-mediated cytolysis of host cell |
| E | 0005515 | molecular_function | protein binding |
| E | 0005576 | cellular_component | extracellular region |
| E | 0031640 | biological_process | killing of cells of another organism |
| E | 0035821 | biological_process | modulation of process of another organism |
| E | 0042802 | molecular_function | identical protein binding |
| E | 0051715 | biological_process | cytolysis in another organism |
| E | 0090729 | molecular_function | toxin activity |
| F | 0001897 | biological_process | symbiont-mediated cytolysis of host cell |
| F | 0005515 | molecular_function | protein binding |
| F | 0005576 | cellular_component | extracellular region |
| F | 0031640 | biological_process | killing of cells of another organism |
| F | 0035821 | biological_process | modulation of process of another organism |
| F | 0042802 | molecular_function | identical protein binding |
| F | 0051715 | biological_process | cytolysis in another organism |
| F | 0090729 | molecular_function | toxin activity |
| G | 0001897 | biological_process | symbiont-mediated cytolysis of host cell |
| G | 0005515 | molecular_function | protein binding |
| G | 0005576 | cellular_component | extracellular region |
| G | 0031640 | biological_process | killing of cells of another organism |
| G | 0035821 | biological_process | modulation of process of another organism |
| G | 0042802 | molecular_function | identical protein binding |
| G | 0051715 | biological_process | cytolysis in another organism |
| G | 0090729 | molecular_function | toxin activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ A 401 |
| Chain | Residue |
| A | ASN176 |
| A | GLN177 |
| A | TRP179 |
| A | GLN194 |
| A | MET197 |
| A | ARG200 |
| A | HOH513 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | binding site for residue PQJ A 402 |
| Chain | Residue |
| A | PRO181 |
| A | TYR182 |
| A | HOH589 |
| A | HOH606 |
| A | TRP179 |
| A | GLY180 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | binding site for residue PQJ A 403 |
| Chain | Residue |
| A | SER114 |
| A | HIS144 |
| C | ASN178 |
| C | TRP179 |
| G | TYR118 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue PQJ B 401 |
| Chain | Residue |
| B | GLN177 |
| B | TRP179 |
| B | TYR182 |
| B | MET197 |
| B | ARG200 |
| site_id | AC5 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ B 402 |
| Chain | Residue |
| B | TRP179 |
| B | GLY180 |
| B | PRO181 |
| B | TYR182 |
| B | GLN194 |
| B | ARG200 |
| B | HOH506 |
| B | HOH598 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ B 403 |
| Chain | Residue |
| B | ASN178 |
| B | TRP179 |
| B | HOH549 |
| F | TYR118 |
| G | TYR112 |
| G | SER114 |
| G | GLY143 |
| G | HIS144 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 B 404 |
| Chain | Residue |
| B | SER186 |
| B | TRP187 |
| B | HOH507 |
| B | HOH589 |
| site_id | AC8 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ C 401 |
| Chain | Residue |
| C | ASN176 |
| C | GLN177 |
| C | TRP179 |
| C | TYR182 |
| C | GLN194 |
| C | MET197 |
| C | ARG200 |
| site_id | AC9 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ C 402 |
| Chain | Residue |
| C | PRO181 |
| C | TYR182 |
| C | ASN188 |
| C | GLN194 |
| C | ARG200 |
| C | SO4403 |
| C | HOH506 |
| C | HOH528 |
| site_id | AD1 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 C 403 |
| Chain | Residue |
| C | SER186 |
| C | TRP187 |
| C | PQJ402 |
| site_id | AD2 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ D 401 |
| Chain | Residue |
| D | ASN176 |
| D | GLN177 |
| D | TRP179 |
| D | TYR182 |
| D | GLN194 |
| D | MET197 |
| D | ARG200 |
| site_id | AD3 |
| Number of Residues | 5 |
| Details | binding site for residue PQJ D 402 |
| Chain | Residue |
| D | TRP179 |
| D | GLY180 |
| D | PRO181 |
| D | TYR182 |
| D | SO4404 |
| site_id | AD4 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ D 403 |
| Chain | Residue |
| A | TYR118 |
| B | TYR112 |
| B | SER114 |
| B | GLY143 |
| B | HIS144 |
| D | ASN178 |
| D | TRP179 |
| site_id | AD5 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 D 404 |
| Chain | Residue |
| D | SER186 |
| D | TRP187 |
| D | PQJ402 |
| D | HOH520 |
| site_id | AD6 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ E 401 |
| Chain | Residue |
| E | ASN176 |
| E | GLN177 |
| E | TRP179 |
| E | GLN194 |
| E | MET197 |
| E | LYS198 |
| E | ARG200 |
| site_id | AD7 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ E 402 |
| Chain | Residue |
| E | TRP179 |
| E | GLY180 |
| E | PRO181 |
| E | TYR182 |
| E | ARG200 |
| E | SO4405 |
| E | HOH587 |
| site_id | AD8 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ E 403 |
| Chain | Residue |
| B | TYR118 |
| C | SER114 |
| C | GLY143 |
| C | HIS144 |
| E | ASN178 |
| E | TRP179 |
| B | LEU116 |
| site_id | AD9 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ E 404 |
| Chain | Residue |
| D | TYR118 |
| E | TYR112 |
| E | SER114 |
| E | GLY143 |
| E | HIS144 |
| G | ASN178 |
| G | TRP179 |
| site_id | AE1 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 E 405 |
| Chain | Residue |
| E | SER186 |
| E | TRP187 |
| E | PQJ402 |
| E | HOH537 |
| site_id | AE2 |
| Number of Residues | 9 |
| Details | binding site for residue PQJ F 301 |
| Chain | Residue |
| A | ASN178 |
| A | TRP179 |
| E | LEU116 |
| E | TYR118 |
| F | TYR112 |
| F | SER114 |
| F | GLY143 |
| F | HIS144 |
| F | HOH485 |
| site_id | AE3 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ F 302 |
| Chain | Residue |
| F | ASN176 |
| F | GLN177 |
| F | TRP179 |
| F | GLN194 |
| F | MET197 |
| F | ARG200 |
| F | HOH406 |
| site_id | AE4 |
| Number of Residues | 5 |
| Details | binding site for residue PQJ F 303 |
| Chain | Residue |
| F | TRP179 |
| F | GLY180 |
| F | PRO181 |
| F | TYR182 |
| F | HOH498 |
| site_id | AE5 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ F 304 |
| Chain | Residue |
| C | TYR118 |
| D | SER114 |
| D | ILE142 |
| D | GLY143 |
| D | HIS144 |
| F | ASN178 |
| F | TRP179 |
| F | HOH424 |
| site_id | AE6 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ G 401 |
| Chain | Residue |
| G | ASN176 |
| G | GLN177 |
| G | TRP179 |
| G | TYR182 |
| G | GLN194 |
| G | MET197 |
| G | ARG200 |
| site_id | AE7 |
| Number of Residues | 5 |
| Details | binding site for residue PQJ G 402 |
| Chain | Residue |
| G | PRO181 |
| G | TYR182 |
| G | ASN188 |
| G | GLN194 |
| G | SO4403 |
| site_id | AE8 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 G 403 |
| Chain | Residue |
| G | SER186 |
| G | TRP187 |
| G | PQJ402 |
| G | HOH519 |
| G | HOH535 |
| G | HOH540 |
Functional Information from PROSITE/UniProt
| site_id | PS00274 |
| Number of Residues | 10 |
| Details | AEROLYSIN Aerolysin type toxins signature. TstNWkgTNT |
| Chain | Residue | Details |
| A | THR261-THR270 |
