4MDS
Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | 3C-like proteinase | polymer | 303 | 33472.2 | 1 | UniProt (P0C6U8) Pfam (PF05409) | SARS coronavirus (SARS-CoV) | 3CL protease, 3CL-PRO, 3CLp, nsp5 |
| 2 | B (A) | N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide | non-polymer | 515.6 | 1 | Chemie (23H) | |||
| 3 | C, D (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
| 4 | E (A) | water | water | 18.0 | 442 | Chemie (HOH) |
Sequence modifications
A: 1 - 302 (UniProt: P0C6U8)
| PDB | External Database | Details |
|---|---|---|
| Ala 303 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 33472.2 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 671.9 | |
| All* | Total formula weight | 34144.1 |
