MolNFT v1 · #184695 · protein
Cryoem structure of human enterovirus 70 in complex with pleconaril
7OZK · Capsid protein VP1: “Cryoem structure of human enterovirus 70 in complex with pleconaril”. Electron microscopy, 1 ligand (W11), 10 pockets (best druggability 0.80). MolNFT v1 #184695 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7OZK
- Type
- protein
- Length
- 819 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Capsid protein VP1; Capsid protein VP2; Capsid protein VP3; Capsid protein VP4
- UniProt
- P32537
- Ligands
- W11
- Pockets
- 10 · best druggability 0.80
Structure
electron microscopy · 4 distinct chains · 10% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Capsid protein VP1 | protein | 297 | 8% helix, 31% strand | P32537 |
| B | Capsid protein VP2 | protein | 239 | 15% helix, 37% strand | P32537 |
| C | Capsid protein VP3 | protein | 243 | 7% helix, 32% strand | P32537 |
| D | Capsid protein VP4 | protein | 40 | 10% helix, 8% strand | P32537 |
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
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 436 | 0.80 | 0.88 | 50 | W11 |
| 2 | 222 | 0.55 | 0.78 | 41 | empty |
| 3 | 106 | 0.45 | 0.79 | 19 | empty |
| 4 | 116 | 0.44 | 0.78 | 22 | empty |
| 5 | 108 | 0.44 | 0.78 | 18 | empty |
Interfaces
6 interfaces between chains.
- A–C · 4623 Ų buried · 69 hydrogen bonds · protein-protein
- A–B · 2085 Ų buried · 44 hydrogen bonds · protein-protein
- B–C · 1708 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1138 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 885 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7OZK · CryoEM structure of human enterovirus 70 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 P32537
- Elsewhere: RCSB PDB 7OZK · PDBe 7OZK · UniProt P32537
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