MolNFT v1 · #190222 · protein
Discovery of SARS-cov-2 3CLPRO peptidomimetic inhibitors through H41- specific protein-ligand interactions
7WO1 · 3C-like proteinase: “Discovery of SARS-cov-2 3CLPRO peptidomimetic inhibitors through H41- specific protein-ligand interactions”. X-ray diffraction, 1 ligand (3XI), 3 pockets (best druggability 0.54). MolNFT v1 #190222 on GenesisL1…
- PDB
- 7WO1
- Type
- protein
- Length
- 306 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
- 3XI
- Pockets
- 3 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 306 | 26% helix, 28% strand | P0DTC1 |
Ligands and binding sites
- 3XI · N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 212 | 0.54 | 0.78 | 28 | 3XI |
| 2 | 63 | 0.50 | 0.85 | 13 | empty |
| 3 | 69 | 0.30 | 0.73 | 16 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7WO1 · Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific… · 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 7WO1 · PDBe 7WO1 · UniProt P0DTC1
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