7L5D
The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 16 |
| Details | binding site for residue XNJ A 401 |
| Chain | Residue |
| A | THR24 |
| A | SER144 |
| A | CYS145 |
| A | HIS163 |
| A | HIS164 |
| A | MET165 |
| A | GLU166 |
| A | HOH574 |
| A | THR25 |
| A | HIS41 |
| A | CYS44 |
| A | SER46 |
| A | MET49 |
| A | PHE140 |
| A | LEU141 |
| A | ASN142 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | binding site for residue DMS A 402 |
| Chain | Residue |
| A | ARG40 |
| A | ASN84 |
| A | CYS85 |
| A | GOL406 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | binding site for residue DMS A 403 |
| Chain | Residue |
| A | TYR37 |
| A | TYR101 |
| A | PHE103 |
| A | GOL408 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | binding site for residue DMS A 404 |
| Chain | Residue |
| A | MET6 |
| A | ALA7 |
| A | PHE8 |
| A | SER123 |
| A | GLN127 |
| A | ARG298 |
| A | HOH507 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | binding site for residue DMS A 405 |
| Chain | Residue |
| A | GLY15 |
| A | MET17 |
| A | TRP31 |
| A | ALA70 |
| A | GLY71 |
| site_id | AC6 |
| Number of Residues | 10 |
| Details | binding site for residue GOL A 406 |
| Chain | Residue |
| A | ARG40 |
| A | PRO52 |
| A | ASN53 |
| A | TYR54 |
| A | GLU55 |
| A | ARG188 |
| A | DMS402 |
| A | HOH510 |
| A | HOH583 |
| A | HOH616 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 407 |
| Chain | Residue |
| A | GLU166 |
| A | ARG188 |
| A | GLN189 |
| A | THR190 |
| A | GLN192 |
| A | HOH550 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | binding site for residue GOL A 408 |
| Chain | Residue |
| A | LYS100 |
| A | TYR101 |
| A | DMS403 |
| A | HOH605 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | binding site for residue GOL A 409 |
| Chain | Residue |
| A | LEU57 |
| A | ARG60 |
| A | LYS61 |
| A | HOH502 |
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":"32198291","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| 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_FI3 |
| 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 |
