MolNFT v1 · #177282 · protein
Cryo-EM structure of SARS-cov-2 S-uk variant (B.1.1.7), one rbd-up conformation 3
7EDH · Spike glycoprotein: “Cryo-EM structure of SARS-cov-2 S-uk variant (B.1.1.7), one rbd-up conformation 3”. Electron microscopy, 2 ligands (NAG, BMA), 20 pockets (best druggability 0.85). MolNFT v1 #177282 on GenesisL1: 3D structure…
- PDB
- 7EDH
- Type
- protein
- Length
- 2,846 residues
- Chains
- 3
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Spike glycoprotein
- UniProt
- P0DTC2
- Ligands
- NAG, BMA
- Pockets
- 20 · best druggability 0.85
Structure
electron microscopy · 3 distinct chains · 20% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Spike glycoprotein | protein | 819 | 21% helix, 29% strand | P0DTC2 |
| B | Spike glycoprotein | protein | 1019 | 20% helix, 29% strand | P0DTC2 |
| C | Spike glycoprotein | protein | 1008 | 20% helix, 27% strand | P0DTC2 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 76 copies · chains A, B, C
- BMA · beta-D-mannopyranose · sugar
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 738 | 0.85 | 0.89 | 93 | empty |
| 2 | 808 | 0.84 | 0.86 | 90 | empty |
| 3 | 871 | 0.81 | 0.83 | 68 | empty |
| 4 | 947 | 0.81 | 0.82 | 79 | empty |
| 5 | 1037 | 0.77 | 0.79 | 94 | empty |
Interfaces
3 interfaces between chains.
- B–C · 4645 Ų buried · 38 hydrogen bonds · protein-protein
- A–C · 4434 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 4234 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 45 glycan, 32 disulfide (N-glycosylation, disulfide).
Compared structures
- 7EDH · Cryo-EM structure of SARS-CoV-2 S-UK variant (B.1.1.7), one RBD-up conformation 3 · 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 P0DTC2
- Elsewhere: RCSB PDB 7EDH · PDBe 7EDH · UniProt P0DTC2
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