Chlorine in PDB 8tos: ACE2-Peptide 6 Complex

The structure of ACE2-Peptide 6 Complex, PDB code: 8tos was solved by M.Christie, R.Payne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.08 / 2.35
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	179.566, 179.566, 70.252, 90, 90, 120
R / Rfree (%)	18.2 / 20

The structure of ACE2-Peptide 6 Complex also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the ACE2-Peptide 6 Complex (pdb code 8tos). 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 6 Complex, PDB code: 8tos:

Chlorine binding site 1 out of 1 in the ACE2-Peptide 6 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 6 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl708 b:37.5 occ:1.00 HH21 A:ARG169 2.4 40.8 1.0 HE A:ARG169 2.5 37.5 1.0 HE1 A:TRP477 2.8 38.2 1.0 HB3 A:ASP499 2.9 40.5 1.0 O A:HOH889 3.1 34.0 1.0 O A:HOH860 3.1 36.1 1.0 NH2 A:ARG169 3.2 33.9 1.0 HZ2 A:TRP477 3.3 37.4 1.0 NE A:ARG169 3.3 31.2 1.0 HE3 A:LYS481 3.4 40.1 1.0 HZ2 A:TRP478 3.4 36.2 1.0 NE1 A:TRP477 3.6 31.8 1.0 HH2 A:TRP478 3.6 40.1 1.0 CZ A:ARG169 3.7 31.0 1.0 CB A:ASP499 3.8 33.7 1.0 CZ2 A:TRP478 3.8 30.1 1.0 HZ2 A:TRP165 3.9 43.5 1.0 HH22 A:ARG169 3.9 40.8 1.0 CH2 A:TRP478 4.0 33.3 1.0 CZ2 A:TRP477 4.0 31.1 1.0 O A:HOH897 4.0 44.2 1.0 HD1 A:TRP271 4.1 40.3 1.0 CE2 A:TRP477 4.1 31.8 1.0 HB2 A:ASP499 4.2 40.5 1.0 O A:ASP499 4.2 35.5 1.0 CE A:LYS481 4.3 33.4 1.0 HZ1 A:LYS481 4.3 43.1 1.0 HE1 A:TRP165 4.4 38.5 1.0 HD3 A:ARG169 4.4 44.8 1.0 HG A:SER502 4.4 45.8 1.0 C A:ASP499 4.5 31.4 1.0 CD A:ARG169 4.5 37.2 1.0 CZ2 A:TRP165 4.5 36.2 1.0 CG A:ASP499 4.6 35.9 1.0 HE2 A:LYS481 4.6 40.1 1.0 HB3 A:TRP271 4.6 40.5 1.0 HA A:TRP271 4.6 38.0 1.0 CA A:ASP499 4.7 34.4 1.0 NZ A:LYS481 4.7 35.8 1.0 HZ2 A:LYS481 4.7 43.1 1.0 CD1 A:TRP477 4.8 31.1 1.0 HA A:ASP499 4.8 41.4 1.0 OD2 A:ASP499 4.8 33.3 1.0 CE2 A:TRP478 4.8 31.3 1.0 HG2 A:ARG169 4.9 37.9 1.0 OG A:SER502 4.9 38.1 1.0 NE1 A:TRP165 4.9 32.0 1.0 HG3 A:LYS481 5.0 41.6 1.0 CD1 A:TRP271 5.0 33.5 1.0 HA A:PRO500 5.0 45.4 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