MolNFT v1 · #85499 · protein
Crystal structure of human enterovirus 71
4AED · VP1: “Crystal structure of human enterovirus 71”. X-ray diffraction, 2 ligands (DAO, CA), 13 pockets (best druggability 0.82). MolNFT v1 #85499 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4AED
- Type
- protein
- Length
- 831 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- VP1; VP2; VP3; VP4
- UniProt
- A9X4C2
- Ligands
- DAO, CA
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 10% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | VP1 | protein | 296 | 10% helix, 25% strand | A9X4C2 |
| B | VP2 | protein | 236 | 13% helix, 38% strand | A9X4C2 |
| C | VP3 | protein | 242 | 8% helix, 25% strand | A9X4C2 |
| D | VP4 | protein | 57 | 12% helix, 9% strand | A9X4C2 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 525 | 0.82 | 0.88 | 59 | DAO |
| 2 | 62 | 0.60 | 0.91 | 22 | empty |
| 3 | 129 | 0.50 | 0.80 | 32 | empty |
| 4 | 144 | 0.49 | 0.78 | 24 | empty |
| 5 | 112 | 0.46 | 0.79 | 22 | empty |
Interfaces
6 interfaces between chains.
- A–C · 3985 Ų buried · 66 hydrogen bonds · protein-protein
- A–B · 2519 Ų buried · 42 hydrogen bonds · protein-protein
- B–C · 1706 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1492 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1144 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4AED · Crystal structure of Human enterovirus 71 · 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 4AED · PDBe 4AED · UniProt A9X4C2
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