MolNFT v1 · #87868 · protein
Crystal structure of human enterovirus 71 in complex with the uncoating inhibitor GPP12
4CDX · VP1: “Crystal structure of human enterovirus 71 in complex with the uncoating inhibitor GPP12”. X-ray diffraction, 2 ligands (JF0, NA), 15 pockets (best druggability 0.80). MolNFT v1 #87868 on GenesisL1: 3D structure, binding sites…
- PDB
- 4CDX
- Type
- protein
- Length
- 842 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- VP1; VP2; VP3; VP4
- UniProt
- B2ZUN0
- Ligands
- JF0, NA
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 14% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | VP1 | protein | 297 | 14% helix, 27% strand | B2ZUN0 |
| B | VP2 | protein | 245 | 14% helix, 38% strand | B2ZUN0 |
| C | VP3 | protein | 242 | 13% helix, 30% strand | B2ZUN0 |
| D | VP4 | protein | 58 | 12% helix, 12% strand | B2ZUN0 |
Ligands and binding sites
- JF0 · 1-(5-((3'-methyl-[1,1'-biphenyl]-4-yl)oxy)pentyl)-3-( · ligand · chains A, C
- NA · Sodium ion · metal · 2 copies · chains C, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 448 | 0.80 | 0.88 | 65 | JF0 |
| 2 | 238 | 0.58 | 0.80 | 38 | empty |
| 3 | 134 | 0.49 | 0.79 | 25 | empty |
| 4 | 190 | 0.49 | 0.76 | 29 | empty |
| 5 | 77 | 0.48 | 0.83 | 19 | empty |
Interfaces
6 interfaces between chains.
- A–C · 4031 Ų buried · 64 hydrogen bonds · protein-protein
- A–B · 2695 Ų buried · 44 hydrogen bonds · protein-protein
- B–C · 1661 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 1507 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 1154 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4CDX · Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP12 · 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 B2ZUN0
- Elsewhere: RCSB PDB 4CDX · PDBe 4CDX · UniProt B2ZUN0
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.