Research workbench
A dual inhibitor against main protease
Analyse A dual inhibitor against main protease in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7V1T
- 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
- P0DTC1
- Ligands
- 5IL
- Pockets
- 4 · best druggability 0.55
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 | 305 | 25% helix, 29% strand | P0DTC1 |
Ligands and binding sites
- 5IL · 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl) amino]naphthalene-1-sulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 204 | 0.55 | 0.79 | 24 | 5IL |
| 2 | 64 | 0.45 | 0.82 | 16 | empty |
| 3 | 70 | 0.34 | 0.76 | 19 | empty |
| 4 | 72 | 0.33 | 0.75 | 16 | empty |
Compared structures
- 7V1T · A dual Inhibitor Against Main Protease · 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 7V1T · PDBe 7V1T · UniProt P0DTC1
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