MolNFT v1 · #158631 · protein
LRRC8A-dcpib in MSP1E3D1 nanodisc constricted state
6NZW · Volume-regulated anion channel subunit LRRC8A: “LRRC8A-dcpib in MSP1E3D1 nanodisc constricted state”. Electron microscopy, 2 ligands (POV, L9Y), 20 pockets (best druggability 0.82). MolNFT v1 #158631 on GenesisL1: 3D structure…
- PDB
- 6NZW
- Type
- protein
- Length
- 1,878 residues
- Chains
- 6
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Volume-regulated anion channel subunit LRRC8A
- UniProt
- Q80WG5
- Ligands
- POV, L9Y
- Pockets
- 20 · best druggability 0.82
Structure
electron microscopy · 1 distinct chain · 65% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Volume-regulated anion channel subunit LRRC8A | protein | 313 | 65% helix, 5% strand | Q80WG5 |
Ligands and binding sites
- POV · (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate · ligand · 18 copies · chains A, B, F, C, D, E
- L9Y · 4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid · ligand · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 628 | 0.82 | 0.87 | 71 | empty |
| 2 | 234 | 0.72 | 0.87 | 26 | empty |
| 3 | 225 | 0.71 | 0.87 | 29 | empty |
| 4 | 210 | 0.70 | 0.87 | 27 | empty |
| 5 | 671 | 0.70 | 0.77 | 77 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1670 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 1662 Ų buried · 11 hydrogen bonds · protein-protein
- E–F · 1654 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 1654 Ų buried · 11 hydrogen bonds · protein-protein
- D–E · 1648 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide (disulfide).
Compared structures
- 6NZW · LRRC8A-DCPIB in MSP1E3D1 nanodisc constricted state · the same entry in another collection · chain C against C, TM-score 1.00
- Q80WG5 · AlphaFold monomer V2.0 prediction for volume-regulated anion channel subunit LRRC8A… · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q80WG5
- Elsewhere: RCSB PDB 6NZW · PDBe 6NZW · UniProt Q80WG5
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