MolNFT v1 · #168106 · protein
1.95 a resolution structure of norovirus 3CL protease in complex with inhibitor 5G
6W5K · 3C-like protease: “1.95 a resolution structure of norovirus 3CL protease in complex with inhibitor 5G”. X-ray diffraction, 1 ligand (TKV), 3 pockets (best druggability 0.77). MolNFT v1 #168106 on GenesisL1: 3D structure, binding…
- PDB
- 6W5K
- Type
- protein
- Length
- 642 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like protease
- EC
- 3.6.1.15, 3.4.22.66, 2.7.7.48
- UniProt
- Q83883
- Ligands
- TKV
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 5% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like protease (EC 3.6.1.15, 3.4.22.66, 2.7.7.48) | protein | 158 | 5% helix, 50% strand | Q83883 |
| B | 3C-like protease (EC 3.6.1.15, 3.4.22.66, 2.7.7.48) | protein | 163 | 5% helix, 48% strand | Q83883 |
| C | 3C-like protease (EC 3.6.1.15, 3.4.22.66, 2.7.7.48) | protein | 160 | 5% helix, 53% strand | Q83883 |
| D | 3C-like protease (EC 3.6.1.15, 3.4.22.66, 2.7.7.48) | protein | 161 | 7% helix, 52% strand | Q83883 |
Ligands and binding sites
- TKV · N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1137 | 0.77 | 0.79 | 106 | empty |
| 2 | 271 | 0.62 | 0.80 | 33 | empty |
| 3 | 62 | 0.29 | 0.75 | 17 | TKV |
Interfaces
5 interfaces between chains.
- A–C · 473 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 442 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 249 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 119 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 33 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 6W5K · 1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g · 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 Q83883
- Elsewhere: RCSB PDB 6W5K · PDBe 6W5K · UniProt Q83883
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