Research workbench
Crystal complex of the 3C proteinase from hepatitis a virus with its inhibitor and implications for the polyprotein processing in hav
Analyse Crystal complex of the 3C proteinase from hepatitis a virus with its inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1QA7
- Type
- protein
- Length
- 860 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hav 3C proteinase
- UniProt
- P26582
- Ligands
- IVF
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hav 3C proteinase | protein | 213 | 14% helix, 46% strand | P26582 |
| B, D | Hav 3C proteinase | protein | 217 | 14% helix, 47% strand | P26582 |
Ligands and binding sites
- IVF · N-(iodoacetyl)-L-valyl-L-phenylalaninamide · ligand · 4 copies · chains A, B, C, D
- DMS · Dimethyl sulfoxide · additive · chains D
- GOL · Glycerol · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 854 | 0.72 | 0.77 | 78 | IVF |
| 2 | 219 | 0.62 | 0.82 | 34 | empty |
| 3 | 312 | 0.58 | 0.77 | 47 | empty |
| 4 | 103 | 0.54 | 0.84 | 24 | empty |
| 5 | 181 | 0.54 | 0.79 | 24 | IVF |
Interfaces
3 interfaces between chains.
- A–B · 963 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 955 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 517 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 1QA7 · Crystal complex of the 3C proteinase from hepatitis a virus with its inhibitor and… · 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 P26582
- Elsewhere: RCSB PDB 1QA7 · PDBe 1QA7 · UniProt P26582
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.