Zinc in PDB 8tou: ACE2-Peptide 2 Complex Crystal Form 3

The structure of ACE2-Peptide 2 Complex Crystal Form 3, PDB code: 8tou was solved by C.Franck, R.J.Payne, M.Christie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.33 / 3.10
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	89.802, 196.263, 52.507, 90, 90, 90
R / Rfree (%)	21.1 / 24.3

The structure of ACE2-Peptide 2 Complex Crystal Form 3 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the ACE2-Peptide 2 Complex Crystal Form 3 (pdb code 8tou). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the ACE2-Peptide 2 Complex Crystal Form 3, PDB code: 8tou:

Zinc binding site 1 out of 1 in the ACE2-Peptide 2 Complex Crystal Form 3


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of ACE2-Peptide 2 Complex Crystal Form 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn704 b:126.4 occ:1.00 OE2 A:GLU375 2.0 91.5 1.0 OE2 A:GLU402 2.1 80.1 1.0 NE2 A:HIS374 2.3 62.1 1.0 NE2 A:HIS378 2.3 67.5 1.0 CD2 A:HIS374 2.6 58.8 1.0 CD2 A:HIS378 3.1 68.2 1.0 CD A:GLU375 3.1 65.0 1.0 CE1 A:HIS378 3.3 61.6 1.0 CD A:GLU402 3.3 66.9 1.0 CE1 A:HIS374 3.5 57.9 1.0 OE1 A:GLU375 3.8 62.3 1.0 OE1 A:GLU402 3.9 58.5 1.0 CG A:HIS374 3.9 57.9 1.0 CG A:HIS378 4.2 59.9 1.0 ND1 A:HIS378 4.3 58.4 1.0 ND1 A:HIS374 4.3 61.1 1.0 CG A:GLU375 4.3 50.0 1.0 CG A:GLU402 4.5 51.6 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