Chlorine in PDB 8tot: ACE2-PEPTIDE2 Complex Crystal Form 2

The structure of ACE2-PEPTIDE2 Complex Crystal Form 2, PDB code: 8tot 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)	49.24 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.661, 89.308, 118.508, 90, 116.93, 90
R / Rfree (%)	21 / 24.2

The structure of ACE2-PEPTIDE2 Complex Crystal Form 2 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the ACE2-PEPTIDE2 Complex Crystal Form 2 (pdb code 8tot). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the ACE2-PEPTIDE2 Complex Crystal Form 2, PDB code: 8tot:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the ACE2-PEPTIDE2 Complex Crystal Form 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ACE2-PEPTIDE2 Complex Crystal Form 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl704 b:61.7 occ:1.00 NE A:ARG169 3.2 56.1 1.0 NH2 A:ARG169 3.5 58.4 1.0 CB A:ASP499 3.8 67.1 1.0 CZ A:ARG169 3.9 56.3 1.0 CZ2 A:TRP478 3.9 62.0 1.0 NE1 A:TRP477 3.9 60.0 1.0 CZ2 A:TRP477 4.0 56.0 1.0 CH2 A:TRP478 4.0 60.3 1.0 O A:ASP499 4.1 55.2 1.0 CD A:ARG169 4.3 58.6 1.0 CE2 A:TRP477 4.3 58.2 1.0 CE A:LYS481 4.4 58.5 1.0 C A:ASP499 4.4 60.8 1.0 CG A:ASP499 4.5 65.5 1.0 CZ2 A:TRP165 4.6 56.3 1.0 OD2 A:ASP499 4.6 60.6 1.0 CA A:ASP499 4.7 67.6 1.0 OG A:SER502 4.7 52.8 1.0 CD1 A:TRP271 4.9 52.1 1.0 CE2 A:TRP478 4.9 62.4 1.0 NZ A:LYS481 4.9 59.1 1.0 NE1 A:TRP165 4.9 53.3 1.0

Chlorine binding site 2 out of 2 in the ACE2-PEPTIDE2 Complex Crystal Form 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of ACE2-PEPTIDE2 Complex Crystal Form 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl706 b:59.1 occ:1.00 NE B:ARG169 3.1 55.9 1.0 NH2 B:ARG169 3.3 54.9 1.0 CZ B:ARG169 3.6 54.4 1.0 CZ2 B:TRP478 3.8 60.6 1.0 CB B:ASP499 3.9 68.9 1.0 NE1 B:TRP477 3.9 63.5 1.0 CH2 B:TRP478 4.0 57.0 1.0 O B:ASP499 4.1 57.8 1.0 CD B:ARG169 4.2 58.2 1.0 CZ2 B:TRP477 4.3 58.1 1.0 CE B:LYS481 4.4 60.6 1.0 C B:ASP499 4.4 60.1 1.0 CZ2 B:TRP165 4.4 58.4 1.0 CE2 B:TRP477 4.5 60.0 1.0 CG B:ASP499 4.6 65.6 1.0 OG B:SER502 4.6 58.3 1.0 CA B:ASP499 4.6 69.7 1.0 NZ B:LYS481 4.7 61.3 1.0 CD1 B:TRP271 4.7 51.6 1.0 OD2 B:ASP499 4.7 60.4 1.0 NE1 B:TRP165 4.8 53.7 1.0 CG B:ARG169 4.8 60.5 1.0 CE2 B:TRP478 4.9 60.3 1.0 CE2 B:TRP165 4.9 56.1 1.0 NH1 B:ARG169 4.9 53.7 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