Chlorine in PDB 8tor: ACE2-Peptide 2 Complex

The structure of ACE2-Peptide 2 Complex, PDB code: 8tor 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)	45.12 / 2.20
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	180.199, 180.199, 70.068, 90, 90, 120
R / Rfree (%)	18 / 20.6

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

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the ACE2-Peptide 2 Complex (pdb code 8tor). 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, PDB code: 8tor:

Chlorine binding site 1 out of 1 in the ACE2-Peptide 2 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 2 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl805 b:43.6 occ:1.00 O A:HOH965 3.1 45.0 1.0 NH1 A:ARG169 3.2 38.3 1.0 NE A:ARG169 3.2 37.6 1.0 O A:HOH952 3.6 41.6 1.0 NE1 A:TRP477 3.6 33.0 1.0 CZ A:ARG169 3.7 40.5 1.0 CB A:ASP499 3.7 37.5 1.0 CZ2 A:TRP478 3.7 32.3 1.0 CH2 A:TRP478 3.9 32.8 1.0 CZ2 A:TRP477 4.1 32.2 1.0 CE2 A:TRP477 4.2 33.2 1.0 O A:ASP499 4.2 37.9 1.0 CG A:ASP499 4.4 43.8 1.0 C A:ASP499 4.4 36.0 1.0 CD A:ARG169 4.4 40.6 1.0 CZ2 A:TRP165 4.4 39.1 1.0 CA A:ASP499 4.5 36.5 1.0 CE A:LYS481 4.7 40.1 1.0 CE2 A:TRP478 4.8 31.6 1.0 CD1 A:TRP477 4.8 34.0 1.0 OD2 A:ASP499 4.8 42.2 1.0 NZ A:LYS481 4.8 45.9 1.0 NE1 A:TRP165 4.9 36.1 1.0 OG A:SER502 4.9 42.8 1.0 NH2 A:ARG169 5.0 35.2 1.0 CE2 A:TRP165 5.0 35.6 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