MolNFT v1 · #186710 · protein
Crystal structure of the SARS-cov-2 (COVID-19) main protease in complex with inhibitor JUN9-62-2R
7RN1 · 3C-like proteinase: “Crystal structure of the SARS-cov-2 (COVID-19) main protease in complex with inhibitor JUN9-62-2R”. X-ray diffraction, 2 ligands (5ZF, SO4), 2 pockets (best druggability 0.54). MolNFT v1 #186710 on GenesisL1: 3D…
- PDB
- 7RN1
- Type
- protein
- Length
- 305 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- 5ZF, SO4
- Pockets
- 2 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 305 | 24% helix, 27% strand | P0DTD1 |
Ligands and binding sites
- 5ZF · N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl) ethyl]acetamide · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 267 | 0.54 | 0.76 | 33 | 5ZF |
| 2 | 167 | 0.45 | 0.75 | 29 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7RN1 · Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0DTD1
- Elsewhere: RCSB PDB 7RN1 · PDBe 7RN1 · UniProt P0DTD1
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