Crystal structure of human ACE2 bound to the spike receptor-binding domain from a cave bat sarbecovirus closely related to SARS-cov-2.

Structure

x-ray diffraction · 2 distinct chains · 49% helix, 10% strand (DSSP).

Ligands and binding sites

• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, E
• ZN · Zinc ion · metal · chains A
• SO4 · Sulfate ion · ion · 4 copies · chains A, E
• CL · Chloride ion · ion · 2 copies · chains E
• PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, E
• TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
• GOL · Glycerol · additive · chains E

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–E · 953 Ų buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 7 disulfide, 7 glycan (disulfide, N-glycosylation).

Compared structures

• 7PKI · Crystal structure of human ACE2 bound to the spike receptor-binding domain from a cave… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9BYF1 · AlphaFold monomer V2.0 prediction for angiotensin-converting enzyme 2 (Q9BYF1) · a predicted model of the same protein · chain A against A, TM-score 0.95
• 3SCI · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, TM-score 0.88
• 3SCI · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, TM-score 0.88
• 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, TM-score 0.87
• 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, TM-score 0.87
• 3SCK · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, TM-score 0.87
• 3SCK · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, TM-score 0.87

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
• Elsewhere: RCSB PDB 7PKI · PDBe 7PKI · UniProt Q9BYF1