› 8bn1

X-ray diffraction
2.61Å resolution

The structures of Ace2 in complex with bicyclic peptide inhibitor

Released:
DOI: 10.2210/pdb8bn1/pdb
PDB entry 8bn1 coloured by chain, front view.
PDB entry 8bn1 coloured by chain, side view.
PDB entry 8bn1 coloured by chain, top view.
Source organisms:
Primary publication:
Structure-Guided Chemical Optimization of Bicyclic Peptide (Bicycle) Inhibitors of Angiotensin-Converting Enzyme 2.
Harman MAJ, Stanway SJ, Scott H, Demydchuk Y, Bezerra GA, Pellegrino S, Chen L, Brear P, Lulla A, Hyvönen M, Beswick PJ, Skynner MJ
J Med Chem 66 9881-9893 (2023)
PMID: 37433017

Function and Biology Details

Reaction catalysed: 
Angiotensin II + H(2)O = angiotensin-(1-7) + L-phenylalanine
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-229375 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Processed angiotensin-converting enzyme 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 609 amino acids
Theoretical weight: 70.59 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9BYF1 (Residues: 19-615; Coverage: 76%)
Gene names: ACE2, UNQ868/PRO1885
Sequence domains: Angiotensin-converting enzyme
ALA-CYS-VAL-ARG-SER-4PH-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2 Chains: C, D
Molecule details ›
Chains: C, D
Length: 18 amino acids
Theoretical weight: 1.88 KDa
Source organism: synthetic construct
Expression system: Not provided

Ligands and Environments

2 bound ligands:
Ligand ZN 3 x ZN
Ligand LFI 2 x LFI
1 modified residue:
Ligand 4PH 2 x 4PH

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: C2
Unit cell:
a: 193.253Å b: 55.793Å c: 122.843Å
α: 90° β: 114.09° γ: 90°
R-values:
R R work R free
0.259 0.255 0.325
Expression systems:
  • Escherichia coli
  • Not provided

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