MolNFT v1 · #190223 · protein
SARS-cov-2 3CLPRO
7WO3 · 3C-like proteinase: “SARS-cov-2 3CLPRO”. X-ray diffraction, 1 ligand (59S), 2 pockets (best druggability 0.52). MolNFT v1 #190223 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7WO3
- Type
- protein
- Length
- 303 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
- P0DTC1
- Ligands
- 59S
- Pockets
- 2 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 303 | 25% helix, 29% strand | P0DTC1 |
Ligands and binding sites
- 59S · (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide · ligand · 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 | 189 | 0.52 | 0.78 | 26 | 59S |
| 2 | 87 | 0.35 | 0.75 | 23 | empty |
Compared structures
- 7WO3 · SARS-CoV-2 3CLpro · 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 P0DTC1
- Elsewhere: RCSB PDB 7WO3 · PDBe 7WO3 · UniProt P0DTC1
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