9KGQ
Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (B, A) | 3C-like proteinase nsp5 | polymer | 311 | 34237.0 | 2 | UniProt (P0DTD1) Pfam (PF05409) | Severe acute respiratory syndrome coronavirus 2 | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | C, D (C, D) | compound 4 | polymer | 4 | 394.5 | 2 | synthetic construct | (S)-2-((R)-2-acetamido-3-methylbutanamido)-4-methyl-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pentanamide | |
| 3 | E, F, G, H (B, A, C, D) | water | water | 18.0 | 326 | Chemie (HOH) |
Sequence modifications
B, A: 1 - 306 (UniProt: P0DTD1)
| PDB | External Database | Details |
|---|---|---|
| Gly -4 | - | expression tag |
| Pro -3 | - | expression tag |
| Leu -2 | - | expression tag |
| Gly -1 | - | expression tag |
| Ser 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 69263.0 | |
| All* | Total formula weight | 69263.0 |
