Crystal structure of the angiotensin-1 converting enzyme N-domain in complex with a domain-specific inhibitor

Structure

x-ray diffraction · 1 distinct chain · 62% helix, 3% strand (DSSP).

Ligands and binding sites

• 1IU · [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, B
• FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
• BMA · beta-D-mannopyranose · sugar · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, B
• P6G · Hexaethylene glycol · additive · 2 copies · chains A, B
• PG4 · Tetraethylene glycol · additive · chains A, B

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

Pockets

10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1043 Ų buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 6 glycan (disulfide, N-glycosylation).

Compared structures

• 4BXK · Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with a… · the same entry in another collection · chain A against A, TM-score 1.00
• P12821 · AlphaFold monomer V2.0 prediction for angiotensin-converting enzyme (P12821) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P12821
• Elsewhere: RCSB PDB 4BXK · PDBe 4BXK · UniProt P12821