MolNFT v1 · #108919 · protein
Crystal structure of human enterovirus D68 in complex with pleconaril
4WM7 · VP1: “Crystal structure of human enterovirus D68 in complex with pleconaril”. X-ray diffraction, 1 ligand (W11), 12 pockets (best druggability 0.77). MolNFT v1 #108919 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4WM7
- Type
- protein
- Length
- 802 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- VP1; VP2; VP3; VP4
- UniProt
- Q9YLJ3, Q68T42, Q8QWD4
- Ligands
- W11
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 11% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | VP1 | protein | 280 | 9% helix, 35% strand | Q9YLJ3 |
| B | VP2 | protein | 238 | 13% helix, 38% strand | Q68T42 |
| C | VP3 | protein | 247 | 10% helix, 30% strand | Q68T42 |
| D | VP4 | protein | 37 | 19% helix, 8% strand | Q8QWD4 |
Ligands and binding sites
- W11 · 3-{3,5-dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole · ligand · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 795 | 0.77 | 0.80 | 79 | W11 |
| 2 | 51 | 0.70 | 0.98 | 21 | empty |
| 3 | 92 | 0.51 | 0.83 | 23 | empty |
| 4 | 140 | 0.46 | 0.77 | 23 | empty |
| 5 | 102 | 0.42 | 0.77 | 18 | empty |
Interfaces
6 interfaces between chains.
- A–C · 4714 Ų buried · 92 hydrogen bonds · protein-protein
- A–B · 2099 Ų buried · 40 hydrogen bonds · protein-protein
- B–C · 1877 Ų buried · 25 hydrogen bonds · protein-protein
- A–D · 1165 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 947 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4WM7 · Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril · 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 Q9YLJ3
- Every structure of UniProt Q68T42
- Every structure of UniProt Q8QWD4
- Elsewhere: RCSB PDB 4WM7 · PDBe 4WM7 · UniProt Q9YLJ3 · UniProt Q68T42 · UniProt Q8QWD4
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