Research workbench
Human enterovirus 71 in complex with capsid binding inhibitor WIN51711
Analyse Human enterovirus 71 in complex with capsid binding inhibitor WIN51711 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZFG
- Type
- protein
- Length
- 840 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- VP1; VP2; VP3; VP4
- UniProt
- A9X4C2
- Ligands
- W71
- Pockets
- 15 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 13% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | VP1 | protein | 296 | 15% helix, 27% strand | A9X4C2 |
| B | VP2 | protein | 245 | 13% helix, 38% strand | A9X4C2 |
| C | VP3 | protein | 242 | 11% helix, 30% strand | A9X4C2 |
| D | VP4 | protein | 57 | 12% helix, 16% strand | A9X4C2 |
Ligands and binding sites
- W71 · 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole · ligand · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.81 | 0.88 | 53 | W71 |
| 2 | 136 | 0.51 | 0.80 | 25 | empty |
| 3 | 166 | 0.50 | 0.78 | 36 | empty |
| 4 | 121 | 0.50 | 0.81 | 24 | empty |
| 5 | 104 | 0.45 | 0.79 | 24 | empty |
Interfaces
6 interfaces between chains.
- A–C · 4001 Ų buried · 63 hydrogen bonds · protein-protein
- A–B · 2686 Ų buried · 50 hydrogen bonds · protein-protein
- B–C · 1714 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 1515 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1173 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 3ZFG · Human enterovirus 71 in complex with capsid binding inhibitor WIN51711 · 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 A9X4C2
- Elsewhere: RCSB PDB 3ZFG · PDBe 3ZFG · UniProt A9X4C2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.