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

Structure

x-ray diffraction · resolution 1.6 · 2 distinct chains.

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 · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B
• FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A, B
• BMA · beta-D-mannopyranose · sugar · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
• ACT · Acetate ion · additive · 3 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
• PG4 · Tetraethylene glycol · additive · 2 copies · chains A, B
• 1PE · Pentaethylene glycol · additive · chains A
• P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains A

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

Compared structures

• 7Q25 · Crystal structure of angiotensin-1 converting enzyme N-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 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 7Q25 · PDBe 7Q25 · UniProt P12821