MolNFT v1 · #178441 · protein
A naturally-occurring neuraminidase-inhibitors-resistant na from asiatic toad influenza B-like virus
7FGE · Toad na (per): “A naturally-occurring neuraminidase-inhibitors-resistant na from asiatic toad influenza B-like virus”. X-ray diffraction, 2 ligands (BCZ, CA), 20 pockets (best druggability 0.84). MolNFT v1 #178441 on GenesisL1: 3D…
- PDB
- 7FGE
- Type
- protein
- Length
- 3,096 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toad na (per)
- Ligands
- BCZ, CA
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Toad na (per) | protein | 387 | 4% helix, 47% strand | — |
Ligands and binding sites
- BCZ · 3-(1-acetylamino-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 922 | 0.84 | 0.85 | 97 | empty |
| 2 | 638 | 0.78 | 0.84 | 75 | empty |
| 3 | 284 | 0.64 | 0.81 | 45 | empty |
| 4 | 346 | 0.64 | 0.79 | 44 | empty |
| 5 | 180 | 0.62 | 0.84 | 21 | BCZ |
Interfaces
12 interfaces between chains.
- B–E · 1541 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1517 Ų buried · 13 hydrogen bonds · protein-protein
- G–H · 1510 Ų buried · 15 hydrogen bonds · protein-protein
- C–H · 1507 Ų buried · 17 hydrogen bonds · protein-protein
- E–F · 1497 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 80 disulfide (disulfide).
Compared structures
- 7FGE · A naturally-occurring neuraminidase-inhibitors-resistant NA from asiatic toad influenza… · 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
- Elsewhere: RCSB PDB 7FGE · PDBe 7FGE
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