31GJ
Crystal structure of SARS-CoV-2 main protease (MPro) inactive mutant C145A in complex with Nirmatrelvir
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | 3C-like proteinase nsp5 | polymer | 308 | 33995.8 | 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, F, G, H, I (A, B) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 5 | Chemie (DMS) PubChem (679) | |||
| 3 | D, E (A, B) | Nirmatrelvir | non-polymer | 499.5 | 2 | Chemie (ZGW) PubChem (155903259) | |||
| 4 | J, K (A, B) | water | water | 18.0 | 342 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 306 (UniProt: P0DTD1)
| PDB | External Database | Details |
|---|---|---|
| Met -1 | - | initiating methionine |
| Ala 0 | - | expression tag |
| Ala 145 | Cys 3408 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 67991.5 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 1389.7 | |
| All* | Total formula weight | 69381.2 |
