Zinc in PDB 8bn1: The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor

The structure of The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor, PDB code: 8bn1 was solved by P.Brear, A.Lulla, M.Harman, R.Dods, L.Chen, G.Bezerra, Y.Demydchuk, S.Stanway, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.75 / 2.61
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	193.253, 55.793, 122.843, 90, 114.09, 90
R / Rfree (%)	25.5 / 32.5

The binding sites of Zinc atom in the The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor (pdb code 8bn1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor, PDB code: 8bn1:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn701 b:86.8 occ:1.00 NE2 A:HIS374 2.2 71.9 1.0 NE2 A:HIS378 2.8 55.2 1.0 CD2 A:HIS374 2.8 67.2 1.0 O A:HOH811 2.8 39.0 1.0 OE1 A:GLU402 2.9 67.9 1.0 O A:HOH807 2.9 50.1 1.0 OE2 A:GLU402 3.2 74.1 1.0 CD A:GLU402 3.2 70.5 1.0 CE1 A:HIS374 3.3 68.5 1.0 CE1 A:HIS378 3.4 61.6 1.0 CD2 A:HIS378 3.9 53.8 1.0 OE2 A:GLU375 3.9 74.8 1.0 CG A:HIS374 4.0 62.9 1.0 O D:SER7 4.1 64.6 1.0 ND1 A:HIS374 4.2 64.4 1.0 CG A:GLU402 4.4 69.0 1.0 OE1 A:GLU375 4.5 62.9 1.0 CD A:GLU375 4.6 66.2 1.0 ND1 A:HIS378 4.7 62.0 1.0 OG D:SER7 4.7 56.5 1.0 CA A:GLU402 4.8 66.5 1.0 CB D:SER7 4.9 56.6 1.0 CG A:HIS378 4.9 60.9 1.0 CB A:GLU402 5.0 67.9 1.0 C D:SER7 5.0 65.2 1.0

Zinc binding site 2 out of 3 in the The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn702 b:122.0 occ:1.00 OE2 A:GLU75 2.7 84.5 1.0 O A:HOH801 2.8 60.7 1.0 CD A:GLU75 3.8 90.3 1.0 OE1 A:GLU35 3.8 66.5 1.0 OE2 A:GLU35 4.0 72.1 1.0 OE1 A:GLU75 4.2 95.6 1.0 CD1 A:PHE72 4.2 58.0 1.0 CD A:GLU35 4.3 69.5 1.0 NE2 A:GLN76 4.5 58.9 1.0 CE1 A:PHE72 4.8 56.8 1.0 CG A:GLU75 4.9 83.8 1.0

Zinc binding site 3 out of 3 in the The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of The Structures of ACE2 in Complex with Bicyclic Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn701 b:85.6 occ:1.00 OE2 B:GLU402 2.3 69.5 1.0 NE2 B:HIS374 2.5 67.3 1.0 O C:HOH203 2.7 49.0 1.0 NE2 B:HIS378 2.7 59.9 1.0 CD2 B:HIS374 3.2 64.9 1.0 CD B:GLU402 3.3 74.7 1.0 CE1 B:HIS374 3.4 65.8 1.0 O C:SER7 3.4 56.7 1.0 CE1 B:HIS378 3.6 60.4 1.0 OE1 B:GLU402 3.6 80.1 1.0 OE2 B:GLU375 3.6 58.9 1.0 CD2 B:HIS378 3.7 59.8 1.0 O B:HOH809 4.2 36.8 1.0 CG B:HIS374 4.3 65.6 1.0 OG C:SER7 4.3 54.5 1.0 ND1 B:HIS374 4.3 64.0 1.0 CD B:GLU375 4.4 57.2 1.0 OE1 B:GLU375 4.5 57.6 1.0 C C:SER7 4.6 59.3 1.0 CG B:GLU402 4.6 71.5 1.0 ND1 B:HIS378 4.7 59.4 1.0 CB C:SER7 4.7 53.8 1.0 CG B:HIS378 4.8 59.5 1.0

M.A.J.Harman, S.J.Stanway, H.Scott, Y.Demydchuk, G.A.Bezerra, S.Pellegrino, L.Chen, P.Brear, A.Lulla, M.Hyvonen, P.J.Beswick, M.J.Skynner. Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem. V. 66 9881 2023.
ISSN: ISSN 0022-2623
PubMed: 37433017
DOI: 10.1021/ACS.JMEDCHEM.3C00710