Crystal structure of angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD012

Structure

x-ray diffraction · 1 distinct chain · 63% helix, 3% strand (DSSP).

Ligands and binding sites

• 8J9 · (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
• BMA · beta-D-mannopyranose · sugar
• MAN · alpha-D-mannopyranose · sugar
• FUC · alpha-L-fucopyranose · sugar · chains A
• ZN · Zinc ion · metal · chains A
• BO3 · Boric acid · ion · 3 copies · chains A
• CL · Chloride ion · ion · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A
• PEG · Di(hydroxyethyl)ether · additive · chains A

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.

Modifications

Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

• 7Q28 · Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual… · 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 A 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 7Q28 · PDBe 7Q28 · UniProt P12821