9ASY
Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 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 (A, B) | 3C-like proteinase nsp5 | polymer | 308 | 33921.6 | 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, G (A, B) | (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | non-polymer | 617.1 | 2 | Chemie (A1AGI) | |||
| 3 | D, H (A, B) | (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | non-polymer | 617.1 | 2 | Chemie (A1AGJ) | |||
| 4 | E (A) | TETRAETHYLENE GLYCOL | non-polymer | 194.2 | 1 | Chemie (PG4) | |||
| 5 | F (B) | PHOSPHATE ION | non-polymer | 95.0 | 1 | Chemie (PO4) | |||
| 6 | I, J (A, B) | water | water | 18.0 | 344 | 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 | 6 |
| Total formula weight | 2757.6 | |
| All* | Total formula weight | 70600.9 |
