5SML
PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z68337194 (Mpro-IBM0045)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | 3C-like proteinase | polymer | 306 | 33825.5 | 1 | 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 | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 3 | Chemie (DMS) | |||
| 3 | A | 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide | non-polymer | 346.2 | 1 | Chemie (O3R) | |||
| 4 | water | water | 18.0 | 261 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 33825.5 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 580.6 | |
| All* | Total formula weight | 34406.2 |
