9CJT
X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants in complex with Bofutrelvir
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 nsp5 | polymer | 306 | 33825.6 | 1 | 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 | B (A) | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | non-polymer | 452.5 | 1 | BIRD (PRD_002347) Chemie (FHR) | |||
| 3 | C (A) | water | water | 18.0 | 57 | Chemie (HOH) |
Sequence modifications
A: 1 - 306 (UniProt: P0DTD1)
| PDB | External Database | Details |
|---|---|---|
| Ile 21 | Thr 3284 | engineered mutation |
| Phe 50 | Leu 3313 | engineered mutation |
| Ala 144 | Ser 3407 | engineered mutation |
| Val 166 | Glu 3429 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 33825.6 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 452.5 | |
| All* | Total formula weight | 34278.2 |
