8F44
Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor
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 | polymer | 309 | 34068.8 | 2 | UniProt (P0DTD1) Pfam (PF05409) In PDB | Severe acute respiratory syndrome coronavirus 2 | 3CL-PRO, 3CLp, Main protease, Mpro, Non-structural protein 5, nsp5, SARS coronavirus main proteinase |
| 2 | A, B | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | non-polymer | 559.7 | 2 | Chemie (XFF) | |||
| 3 | A, B | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | non-polymer | 559.7 | 2 | Chemie (XFR) | |||
| 4 | B | TETRAETHYLENE GLYCOL | non-polymer | 194.2 | 1 | Chemie (PG4) | |||
| 5 | water | water | 18.0 | 361 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 305 (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 | 68137.6 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 2433.0 | |
| All* | Total formula weight | 70570.6 |
