9AT4
Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor
This is a non-PDB format compatible entry.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | 3C-like proteinase nsp5 | polymer | 308 | 33921.6 | 2 | UniProt (P0DTD1) Pfam (PF05409) In PDB | Severe acute respiratory syndrome coronavirus 2 | pp1ab,ORF1ab polyprotein |
| 2 | A, B | (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | non-polymer | 600.7 | 2 | Chemie (A1AGN) | |||
| 3 | A, B | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | non-polymer | 600.7 | 2 | Chemie (A1AGM) | |||
| 4 | B | TETRAETHYLENE GLYCOL | non-polymer | 194.2 | 1 | Chemie (PG4) | |||
| 5 | water | water | 18.0 | 482 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 304 (UniProt: P0DTD1)
| PDB | External Database | Details |
|---|---|---|
| Ser -3 | - | expression tag |
| Asn -2 | - | expression tag |
| Ile -1 | - | expression tag |
| Gly 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 67843.3 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 2597.1 | |
| All* | Total formula weight | 70440.4 |
