4MDS
Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE 23H A 401 |
| Chain | Residue |
| A | HIS41 |
| A | CYS145 |
| A | HIS163 |
| A | MET165 |
| A | GLU166 |
| A | ARG188 |
| A | GLN189 |
| A | HOH505 |
| A | HOH738 |
| A | HOH933 |
| A | CYS44 |
| A | THR45 |
| A | ALA46 |
| A | MET49 |
| A | HIS64 |
| A | PHE140 |
| A | LEU141 |
| A | ASN142 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE DMS A 402 |
| Chain | Residue |
| A | CYS22 |
| A | GLY23 |
| A | THR24 |
| A | THR25 |
| A | VAL42 |
| A | CYS44 |
| site_id | AC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE DMS A 403 |
| Chain | Residue |
| A | ASN84 |
| A | HOH519 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1 |
| Details | Active site: {"description":"For 3CL-PRO activity","evidences":[{"source":"PROSITE-ProRule","id":"PRU00772","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"16306590","evidenceCode":"ECO:0000269"}]} |
| 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"}]} |
| Chain | Residue | Details |
