7LTJ
Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 14 |
| Details | binding site for residue YD1 A 401 |
| Chain | Residue |
| A | HIS41 |
| A | ASP187 |
| A | ARG188 |
| A | GLN189 |
| A | HOH531 |
| A | HOH543 |
| A | TYR54 |
| A | PHE140 |
| A | ASN142 |
| A | GLY143 |
| A | SER144 |
| A | HIS163 |
| A | GLU166 |
| A | HIS172 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 305 |
| Details | Domain: {"description":"Peptidase C30","evidences":[{"source":"PROSITE-ProRule","id":"PRU00772","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | Active site: {"description":"For 3CL-PRO activity","evidences":[{"source":"PROSITE-ProRule","id":"PRU00772","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"32198291","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Nucleophile; for 3CL-PRO activity","evidences":[{"source":"PROSITE-ProRule","id":"PRU00772","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"32198291","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 3 |
| Details | Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)","evidences":[{"source":"PubMed","id":"39223933","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
