MolNFT v1 · #172648 · protein
Dissociated S1 domain of SARS-cov-2 spike bound to ACE2 (unmasked refinement)
7A92 · Angiotensin-converting enzyme 2: “Dissociated S1 domain of SARS-cov-2 spike bound to ACE2 (unmasked refinement)”. Electron microscopy, 2 ligands (NAG, ZN), 12 pockets (best druggability 0.70). MolNFT v1 #172648 on GenesisL1: 3D…
- PDB
- 7A92
- Type
- protein
- Length
- 1,231 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Angiotensin-converting enzyme 2; Spike glycoprotein
- EC
- 3.4.17.23, 3.4.17.-
- UniProt
- Q9BYF1, P0DTC2
- Ligands
- NAG, ZN
- Pockets
- 12 · best druggability 0.70
Structure
electron microscopy · 2 distinct chains · 30% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Angiotensin-converting enzyme 2 (EC 3.4.17.23, 3.4.17.-) | protein | 588 | 57% helix, 3% strand | Q9BYF1 |
| A | Spike glycoprotein | protein | 643 | 5% helix, 40% strand | P0DTC2 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 9 copies · chains D, A
- ZN · Zinc ion · metal · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.70 | 0.98 | 23 | empty |
| 2 | 736 | 0.68 | 0.76 | 71 | empty |
| 3 | 432 | 0.64 | 0.77 | 49 | empty |
| 4 | 345 | 0.64 | 0.79 | 30 | empty |
| 5 | 253 | 0.60 | 0.79 | 25 | empty |
Interfaces
1 interface between chains.
- D–A · 908 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 13 disulfide, 8 glycan (disulfide, N-glycosylation).
Compared structures
- 7A92 · Dissociated S1 domain of SARS-CoV-2 Spike bound to ACE2 (Unmasked Refinement) · the same entry in another collection · chain D against D, TM-score 1.00
- 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.99
- 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.99
- 3SCI · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.99
- 3SCI · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.99
- 3SCK · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.99
- 3SCK · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.99
- Q9BYF1 · AlphaFold monomer V2.0 prediction for angiotensin-converting enzyme 2 (Q9BYF1) · a predicted model of the same protein · chain D against A, TM-score 0.95
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 Q9BYF1
- Every structure of UniProt P0DTC2
- Elsewhere: RCSB PDB 7A92 · PDBe 7A92 · UniProt Q9BYF1 · UniProt P0DTC2
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