8DII: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

PDB ID: 8DIIDownload
MMDB ID: 232125
PDB Deposition Date: 2022/6/29
Updated in MMDB: 2023/10
Experimental Method:
x-ray diffraction
Resolution: 2.59  Å
Source Organism:
Similar Structures:
Biological Unit for 8DII: dimeric; determined by software (PISA)
Molecular Components in 8DII
Label Count Molecule
Proteins (2 molecules)
2
3c-like Proteinase Nsp5
Molecule annotation
Chemicals and Non-standard biopolymers (2 molecules)
1
2
(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303