Chlorine in PDB 8toq: ACE2-Peptide 1 Complex

The structure of ACE2-Peptide 1 Complex, PDB code: 8toq 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)	45.55 / 2.30
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	180.281, 180.281, 71.646, 90, 90, 120
R / Rfree (%)	18.2 / 21.5

The structure of ACE2-Peptide 1 Complex also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the ACE2-Peptide 1 Complex (pdb code 8toq). 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 1 Complex, PDB code: 8toq:

Chlorine binding site 1 out of 1 in the ACE2-Peptide 1 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ACE2-Peptide 1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl705 b:34.6 occ:1.00 O A:HOH903 3.2 33.9 1.0 NH2 A:ARG169 3.2 29.7 1.0 NE A:ARG169 3.3 29.3 1.0 O A:HOH896 3.3 33.8 1.0 NE1 A:TRP477 3.5 28.1 1.0 CZ2 A:TRP478 3.7 34.6 1.0 CZ A:ARG169 3.7 30.4 1.0 CB A:ASP499 3.7 28.4 1.0 CH2 A:TRP478 3.9 28.9 1.0 CZ2 A:TRP477 4.1 26.4 1.0 O A:HOH929 4.1 41.1 1.0 CE2 A:TRP477 4.2 25.1 1.0 O A:ASP499 4.3 33.7 1.0 CD A:ARG169 4.4 31.0 1.0 CE A:LYS481 4.4 36.0 1.0 CG A:ASP499 4.4 33.4 1.0 C A:ASP499 4.5 29.0 1.0 CZ2 A:TRP165 4.6 32.2 1.0 CA A:ASP499 4.6 29.8 1.0 CD1 A:TRP477 4.7 29.6 1.0 CE2 A:TRP478 4.7 28.2 1.0 OD2 A:ASP499 4.8 32.4 1.0 NZ A:LYS481 4.8 30.2 1.0 NE1 A:TRP165 4.9 27.3 1.0 OG A:SER502 4.9 36.8 1.0 CD1 A:TRP271 5.0 26.0 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