6U4P
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 | 8 |
| Details | binding site for residue PQJ A 401 |
| Chain | Residue |
| A | ASN176 |
| A | GLN177 |
| A | TYR182 |
| A | GLN194 |
| A | MET197 |
| A | LYS198 |
| A | THR199 |
| A | ARG200 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ A 402 |
| Chain | Residue |
| A | PRO181 |
| A | TYR182 |
| A | ASN188 |
| A | GLN194 |
| A | SO4403 |
| G | HIS144 |
| A | GLY180 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 403 |
| Chain | Residue |
| A | SER186 |
| A | TRP187 |
| A | PQJ402 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 404 |
| Chain | Residue |
| A | ASP29 |
| A | LYS30 |
| A | GLU31 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 405 |
| Chain | Residue |
| A | GLN64 |
| A | ARG66 |
| A | ARG253 |
| site_id | AC6 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 A 406 |
| Chain | Residue |
| A | VAL67 |
| A | PRO213 |
| site_id | AC7 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 407 |
| Chain | Residue |
| A | ARG184 |
| A | ASP272 |
| B | ASN214 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 A 408 |
| Chain | Residue |
| A | SER106 |
| A | ASP108 |
| A | LYS154 |
| B | ALA216 |
| B | SER217 |
| B | SER218 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 A 409 |
| Chain | Residue |
| A | SER217 |
| A | SER218 |
| G | ASP108 |
| G | LYS154 |
| site_id | AD1 |
| Number of Residues | 6 |
| Details | binding site for residue PQJ B 401 |
| Chain | Residue |
| B | GLN177 |
| B | TRP179 |
| B | TYR182 |
| B | GLN194 |
| B | MET197 |
| B | ARG200 |
| site_id | AD2 |
| Number of Residues | 6 |
| Details | binding site for residue PQJ B 402 |
| Chain | Residue |
| A | HIS144 |
| B | GLY180 |
| B | TYR182 |
| B | GLN194 |
| B | ARG200 |
| B | SO4403 |
| site_id | AD3 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 B 403 |
| Chain | Residue |
| B | SER186 |
| B | TRP187 |
| B | PQJ402 |
| site_id | AD4 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 B 404 |
| Chain | Residue |
| B | VAL67 |
| site_id | AD5 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 B 405 |
| Chain | Residue |
| B | ARG184 |
| B | ASP272 |
| C | ASN214 |
| site_id | AD6 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ C 401 |
| Chain | Residue |
| C | ASN176 |
| C | GLN177 |
| C | TRP179 |
| C | TYR182 |
| C | GLN194 |
| C | MET197 |
| C | THR199 |
| C | ARG200 |
| site_id | AD7 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ C 402 |
| Chain | Residue |
| C | GLY180 |
| C | PRO181 |
| C | TYR182 |
| C | ASN188 |
| C | GLN194 |
| C | ARG200 |
| C | SO4403 |
| site_id | AD8 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 C 403 |
| Chain | Residue |
| C | SER186 |
| C | TRP187 |
| C | PQJ402 |
| site_id | AD9 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 C 404 |
| Chain | Residue |
| C | ASP29 |
| C | LYS30 |
| C | GLU31 |
| site_id | AE1 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 C 405 |
| Chain | Residue |
| C | GLN64 |
| C | ARG66 |
| C | ARG253 |
| site_id | AE2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 C 406 |
| Chain | Residue |
| C | ARG184 |
| C | ASP272 |
| D | ASN214 |
| site_id | AE3 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 C 407 |
| Chain | Residue |
| B | ASP108 |
| B | LYS154 |
| C | ALA216 |
| C | SER217 |
| C | SER218 |
| site_id | AE4 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ D 401 |
| Chain | Residue |
| D | ASN176 |
| D | GLN177 |
| D | TRP179 |
| D | TYR182 |
| D | MET197 |
| D | LYS198 |
| D | THR199 |
| D | ARG200 |
| site_id | AE5 |
| Number of Residues | 6 |
| Details | binding site for residue PQJ D 402 |
| Chain | Residue |
| D | TYR182 |
| D | ASN188 |
| D | GLN194 |
| D | ARG200 |
| D | SO4403 |
| C | HIS144 |
| site_id | AE6 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 D 403 |
| Chain | Residue |
| D | SER186 |
| D | TRP187 |
| D | PQJ402 |
| site_id | AE7 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 D 404 |
| Chain | Residue |
| D | ARG66 |
| D | ARG253 |
| site_id | AE8 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 D 405 |
| Chain | Residue |
| D | ARG184 |
| D | ASP272 |
| E | ASN214 |
| site_id | AE9 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ E 401 |
| Chain | Residue |
| E | ASN176 |
| E | TRP179 |
| E | TYR182 |
| E | GLN194 |
| E | MET197 |
| E | LYS198 |
| E | THR199 |
| E | ARG200 |
| site_id | AF1 |
| Number of Residues | 5 |
| Details | binding site for residue PQJ E 402 |
| Chain | Residue |
| E | PRO181 |
| E | TYR182 |
| E | GLN194 |
| E | ARG200 |
| E | SO4403 |
| site_id | AF2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 E 403 |
| Chain | Residue |
| E | SER186 |
| E | TRP187 |
| E | PQJ402 |
| site_id | AF3 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 E 404 |
| Chain | Residue |
| E | LYS30 |
| E | GLU31 |
| site_id | AF4 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 E 405 |
| Chain | Residue |
| E | GLN64 |
| F | ASN93 |
| site_id | AF5 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 E 406 |
| Chain | Residue |
| E | ARG184 |
| E | ASP272 |
| F | ASN214 |
| site_id | AF6 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 E 407 |
| Chain | Residue |
| E | ASP108 |
| E | LYS154 |
| F | ALA216 |
| F | SER217 |
| F | SER218 |
| site_id | AF7 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ F 401 |
| Chain | Residue |
| F | GLN177 |
| F | TRP179 |
| F | TYR182 |
| F | GLN194 |
| F | MET197 |
| F | LYS198 |
| F | THR199 |
| F | ARG200 |
| site_id | AF8 |
| Number of Residues | 7 |
| Details | binding site for residue PQJ F 402 |
| Chain | Residue |
| F | GLY180 |
| F | PRO181 |
| F | TYR182 |
| F | ASN188 |
| F | GLN194 |
| F | ARG200 |
| F | SO4403 |
| site_id | AF9 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 F 403 |
| Chain | Residue |
| F | SER186 |
| F | TRP187 |
| F | PQJ402 |
| F | HOH514 |
| site_id | AG1 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 F 404 |
| Chain | Residue |
| F | ARG66 |
| F | ARG253 |
| site_id | AG2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 F 405 |
| Chain | Residue |
| F | ARG184 |
| F | ASP272 |
| G | ASN214 |
| site_id | AG3 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 F 406 |
| Chain | Residue |
| F | ASP108 |
| F | LYS154 |
| G | SER217 |
| G | SER218 |
| site_id | AG4 |
| Number of Residues | 6 |
| Details | binding site for residue PQJ G 401 |
| Chain | Residue |
| G | TRP179 |
| G | TYR182 |
| G | GLN194 |
| G | MET197 |
| G | THR199 |
| G | ARG200 |
| site_id | AG5 |
| Number of Residues | 8 |
| Details | binding site for residue PQJ G 402 |
| Chain | Residue |
| G | TRP179 |
| G | GLY180 |
| G | PRO181 |
| G | TYR182 |
| G | ASN188 |
| G | GLN194 |
| G | ARG200 |
| G | SO4403 |
| site_id | AG6 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 G 403 |
| Chain | Residue |
| G | SER186 |
| G | TRP187 |
| G | PQJ402 |
| site_id | AG7 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 G 404 |
| Chain | Residue |
| G | TYR28 |
| G | ASP29 |
| G | LYS30 |
| G | GLU31 |
| site_id | AG8 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 G 405 |
| Chain | Residue |
| G | GLN64 |
| G | ARG66 |
| G | ARG253 |
| site_id | AG9 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 G 406 |
| Chain | Residue |
| G | VAL67 |
| G | PRO213 |
| site_id | AH1 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 G 407 |
| Chain | Residue |
| A | ASN214 |
| G | ARG184 |
| G | ASP272 |
| site_id | AH2 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 G 408 |
| Chain | Residue |
| A | SER222 |
| G | GLU158 |
| G | SER159 |
| G | LYS168 |
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 |
