MolNFT v1 · #190390 · protein
Cryo-EM structure of NA+,K+-ATPase in the E2P state formed by inorganic phosphate with istaroxime
7WYY · SODIUM/POTASSIUM-transporting ATPase subunit alpha: “Cryo-EM structure of NA+,K+-ATPase in the E2P state formed by inorganic phosphate with istaroxime”. Electron microscopy, 8 ligands (PCW, CLR, 7Q2), 20 pockets (best druggability…
- PDB
- 7WYY
- Type
- protein
- Length
- 2,654 residues
- Chains
- 6
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SODIUM/POTASSIUM-transporting ATPase subunit alpha; NA+,K+-ATPase beta subunit; Fxyd…
- UniProt
- Q4H132, C4IX13, Q70Q12
- Ligands
- PCW, CLR, 7Q2, NAG, MAN, BMA, FUC, MG
- Pockets
- 20 · best druggability 0.78
Structure
electron microscopy · 3 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | SODIUM/POTASSIUM-transporting ATPase subunit alpha | protein | 993 | 49% helix, 15% strand | Q4H132 |
| B, D | NA+,K+-ATPase beta subunit | protein | 294 | 22% helix, 23% strand | C4IX13 |
| G, E | Fxyd domain-containing ion transport regulator | protein | 40 | 68% helix, 0% strand | Q70Q12 |
Ligands and binding sites
- PCW · 1,2-dioleoyl-sn-glycero-3-phosphocholine · ligand · 24 copies · chains A, G, B, C, D, E
- CLR · Cholesterol · ligand · 8 copies · chains A, B, C, G, D, E
- 7Q2 · (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10, 13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione · ligand · 2 copies · chains A, C
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 18 copies · chains B, D
- MAN · alpha-D-mannopyranose · sugar · 10 copies · chains B, D
- BMA · beta-D-mannopyranose · sugar · 6 copies
- FUC · alpha-L-fucopyranose · sugar · 4 copies · chains B, D
- MG · Magnesium ion · metal · 6 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 869 | 0.78 | 0.81 | 65 | MG, 7Q2 |
| 2 | 892 | 0.77 | 0.80 | 62 | 7Q2 |
| 3 | 903 | 0.77 | 0.80 | 90 | MG |
| 4 | 225 | 0.67 | 0.84 | 22 | empty |
| 5 | 497 | 0.66 | 0.78 | 52 | empty |
Interfaces
8 interfaces between chains.
- A–B · 2097 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 2088 Ų buried · 17 hydrogen bonds · protein-protein
- A–G · 791 Ų buried · 3 hydrogen bonds · protein-protein
- C–E · 788 Ų buried · 3 hydrogen bonds · protein-protein
- B–G · 486 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 glycan, 6 disulfide, 2 modified (N-glycosylation, disulfide, phosphorylation).
Compared structures
- 7WYY · Cryo-EM structure of Na+,K+-ATPase in the E2P state formed by inorganic phosphate with… · 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 Q4H132
- Every structure of UniProt C4IX13
- Every structure of UniProt Q70Q12
- Elsewhere: RCSB PDB 7WYY · PDBe 7WYY · UniProt Q4H132 · UniProt C4IX13 · UniProt Q70Q12
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