Zinc in PDB 8tot: ACE2-PEPTIDE2 Complex Crystal Form 2

The structure of ACE2-PEPTIDE2 Complex Crystal Form 2, PDB code: 8tot was solved by M.Christie, R.J.Payne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.24 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.661, 89.308, 118.508, 90, 116.93, 90
R / Rfree (%)	21 / 24.2

The structure of ACE2-PEPTIDE2 Complex Crystal Form 2 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the ACE2-PEPTIDE2 Complex Crystal Form 2 (pdb code 8tot). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the ACE2-PEPTIDE2 Complex Crystal Form 2, PDB code: 8tot:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the ACE2-PEPTIDE2 Complex Crystal Form 2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of ACE2-PEPTIDE2 Complex Crystal Form 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn701 b:114.1 occ:1.00 OE2 A:GLU402 2.1 57.8 1.0 NE2 A:HIS374 2.2 55.8 1.0 OE1 A:GLU402 2.2 65.6 1.0 NE2 A:HIS378 2.3 54.2 1.0 CD A:GLU402 2.4 62.5 1.0 CD2 A:HIS374 3.1 52.1 1.0 CE1 A:HIS374 3.2 57.1 1.0 CE1 A:HIS378 3.2 58.6 1.0 CD2 A:HIS378 3.4 57.4 1.0 CG A:GLU402 3.8 59.4 1.0 OE2 A:GLU375 4.2 60.8 1.0 ND1 A:HIS374 4.2 55.8 1.0 CG A:HIS374 4.2 50.8 1.0 CA A:GLU402 4.3 61.4 1.0 ND1 A:HIS378 4.4 56.7 1.0 CB A:GLU402 4.4 59.9 1.0 CG A:HIS378 4.5 54.8 1.0 CD A:GLU375 4.9 58.9 1.0 N A:GLU402 4.9 58.3 1.0 OE1 A:GLU375 5.0 64.5 1.0

Zinc binding site 2 out of 2 in the ACE2-PEPTIDE2 Complex Crystal Form 2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of ACE2-PEPTIDE2 Complex Crystal Form 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn705 b:116.3 occ:1.00 OE2 B:GLU402 2.1 56.8 1.0 NE2 B:HIS374 2.3 62.1 1.0 NE2 B:HIS378 2.3 58.9 1.0 OE2 B:GLU375 2.3 57.5 1.0 CD2 B:HIS374 2.9 60.1 1.0 CD2 B:HIS378 3.0 59.8 1.0 CD B:GLU402 3.2 62.0 1.0 CD B:GLU375 3.3 58.3 1.0 CE1 B:HIS374 3.5 58.4 1.0 CE1 B:HIS378 3.5 59.7 1.0 OE1 B:GLU402 3.7 65.7 1.0 OE1 B:GLU375 3.8 64.9 1.0 CG B:HIS374 4.1 52.8 1.0 CG B:HIS378 4.2 56.6 1.0 ND1 B:HIS374 4.4 53.1 1.0 ND1 B:HIS378 4.4 57.2 1.0 CG B:GLU402 4.5 56.4 1.0 CG B:GLU375 4.6 57.9 1.0

M.J.Bedding, C.Franck, J.Johansen-Leete, A.Aggarwal, J.W.C.Maxwell, K.Patel, P.M.E.Hawkins, J.K.K.Low, R.Siddiquee, H.M.Sani, D.J.Ford, S.Turville, J.P.Mackay, T.Passioura, M.Christie, R.J.Payne. Discovery of High Affinity Cyclic Peptide Ligands For Human ACE2 with Sars-Cov-2 Entry Inhibitory Activity. Acs Chem.Biol. V. 19 141 2024.
ISSN: ESSN 1554-8937
PubMed: 38085789
DOI: 10.1021/ACSCHEMBIO.3C00568