MolNFT v1 · #188246 · protein
Crystal structure of SARS-cov-2 3CL in complex with inhibitor NK01-48
7TIY · 3C-like proteinase NSP5: “Crystal structure of SARS-cov-2 3CL in complex with inhibitor NK01-48”. X-ray diffraction, 2 ligands (Y48, PO4), 2 pockets (best druggability 0.56). MolNFT v1 #188246 on GenesisL1: 3D structure, binding…
- PDB
- 7TIY
- Type
- protein
- Length
- 302 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase NSP5
- EC
- 3.4.22.69
- UniProt
- P0DTC1
- Ligands
- Y48, PO4
- Pockets
- 2 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase NSP5 (EC 3.4.22.69) | protein | 302 | 25% helix, 29% strand | P0DTC1 |
Ligands and binding sites
- Y48 · (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl) amino]propane-1-sulfonic acid · ligand · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 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 | 219 | 0.56 | 0.79 | 30 | Y48 |
| 2 | 64 | 0.30 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7TIY · Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48 · 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 7TIY · PDBe 7TIY · UniProt P0DTC1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.