MolNFT v1 · #86473 · protein
H1N1 2009 pandemic influenza virus: resistance of the I223R neuraminidase mutant explained by kinetic and structural analysis
4B7Q: “H1N1 2009 pandemic influenza virus: resistance of the I223R neuraminidase mutant explained by kinetic and…”. X-ray diffraction, 3 ligands (ZMR, NAG, CA), 16 pockets (best druggability 0.63). MolNFT v1 #86473 on GenesisL1: 3D…
- PDB
- 4B7Q
- Type
- protein
- Length
- 1,548 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neuraminidase
- UniProt
- C7FH46
- Ligands
- ZMR, NAG, CA
- Pockets
- 16 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Neuraminidase | protein | 387 | 4% helix, 45% strand | C7FH46 |
Ligands and binding sites
- ZMR · Zanamivir · ligand · 4 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B, C, D
- CA · Calcium ion · metal · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 265 | 0.63 | 0.81 | 43 | ZMR |
| 2 | 245 | 0.62 | 0.81 | 42 | ZMR |
| 3 | 261 | 0.62 | 0.80 | 37 | ZMR |
| 4 | 239 | 0.60 | 0.81 | 41 | ZMR |
| 5 | 204 | 0.57 | 0.80 | 22 | empty |
Interfaces
6 interfaces between chains.
- B–C · 1608 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1604 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1599 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1589 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 27 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 disulfide, 8 glycan (disulfide, N-glycosylation).
Compared structures
- 4B7Q · H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant… · 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 C7FH46
- Elsewhere: RCSB PDB 4B7Q · PDBe 4B7Q · UniProt C7FH46
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