Chlorine 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:

Zinc

(Zn)

1 atom

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

Chlorine 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 Chlorine with other atoms in the Cl binding site number 1 of ACE2-Peptide 2 Complex Crystal Form 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl705 b:63.7 occ:1.00 NE A:ARG169 3.0 60.8 1.0 NH2 A:ARG169 3.2 49.5 1.0 CZ A:ARG169 3.5 60.1 1.0 CZ2 A:TRP478 3.7 51.6 1.0 NE1 A:TRP477 3.7 52.5 1.0 CH2 A:TRP478 3.9 49.3 1.0 CE A:LYS481 3.9 55.7 1.0 CB A:ASP499 4.0 57.9 1.0 CD A:ARG169 4.2 55.6 1.0 CZ2 A:TRP477 4.2 56.7 1.0 NZ A:LYS481 4.3 58.7 1.0 CE2 A:TRP477 4.4 53.2 1.0 O A:ASP499 4.4 55.1 1.0 CZ2 A:TRP165 4.4 58.8 1.0 CG A:ASP499 4.5 59.8 1.0 OG A:SER502 4.6 57.2 1.0 OD2 A:ASP499 4.6 60.9 1.0 C A:ASP499 4.6 57.2 1.0 CD1 A:TRP271 4.7 52.6 1.0 CE2 A:TRP478 4.8 49.3 1.0 CA A:ASP499 4.8 59.5 1.0 NE1 A:TRP165 4.9 56.8 1.0 NH1 A:ARG169 4.9 57.7 1.0 CE2 A:TRP165 4.9 57.5 1.0 CD1 A:TRP477 4.9 58.1 1.0 CZ3 A:TRP478 5.0 47.9 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