Chlorine in PDB 9gbo: Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16

All present enzymatic activity of Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16:
3.4.15.1;

The structure of Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16, PDB code: 9gbo was solved by K.S.Gregory, G.E.Cozier, K.R.Acharya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.62 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.781, 84.915, 135.065, 90, 90, 90
R / Rfree (%)	19.6 / 25.5

The structure of Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16 (pdb code 9gbo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16, PDB code: 9gbo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:23.7 occ:1.00 NH1 A:ARG489 3.2 20.1 1.0 NE A:ARG186 3.2 24.1 1.0 NE1 A:TRP485 3.3 21.1 1.0 NH1 A:ARG186 3.3 23.4 1.0 O A:HOH969 3.3 26.1 1.0 CZ2 A:TRP486 3.5 20.8 1.0 NE A:ARG489 3.7 16.8 1.0 CZ A:ARG186 3.7 26.1 1.0 CZ A:ARG489 3.8 19.0 1.0 CB A:ASP507 3.8 19.6 1.0 CH2 A:TRP486 4.1 20.5 1.0 CE2 A:TRP485 4.2 19.1 1.0 CD1 A:TRP485 4.2 17.6 1.0 CD A:ARG186 4.3 24.2 1.0 CE2 A:TRP486 4.3 20.8 1.0 CZ2 A:TRP182 4.3 20.5 1.0 CZ2 A:TRP485 4.4 20.7 1.0 O A:ASP507 4.5 24.1 1.0 CG A:ASP507 4.6 21.3 1.0 NE1 A:TRP486 4.7 22.3 1.0 CD A:ARG489 4.7 17.2 1.0 C A:ASP507 4.8 22.0 1.0 CA A:ASP507 4.8 21.4 1.0 OD2 A:ASP507 4.8 22.9 1.0 NH2 A:ARG489 4.8 17.7 1.0 O A:HOH939 4.8 19.1 1.0 CE2 A:TRP182 5.0 21.9 1.0

Chlorine binding site 2 out of 2 in the Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Angiotensin-1 Converting Enzyme C-Domain in Complex with A Diprolyl Inhibitor- SG16 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl704 b:24.3 occ:1.00 O A:HOH989 3.0 22.9 1.0 OH A:TYR224 3.1 23.4 1.0 NE A:ARG522 3.2 18.4 1.0 NH2 A:ARG522 3.5 19.1 1.0 CB A:ARG522 3.5 19.7 1.0 N A:ARG522 3.6 19.8 1.0 CB A:PRO519 3.6 16.6 1.0 CB A:PRO407 3.6 19.9 1.0 CE1 A:TYR224 3.7 22.6 1.0 CE A:MET223 3.7 27.5 1.0 CZ A:ARG522 3.8 18.7 1.0 CZ A:TYR224 3.8 24.9 1.0 CG2 A:ILE521 3.8 26.5 1.0 CG A:PRO407 3.8 21.6 1.0 CG A:ARG522 4.0 19.4 1.0 CA A:ARG522 4.0 19.4 1.0 CD A:ARG522 4.2 20.1 1.0 N A:ILE521 4.5 20.3 1.0 C A:ILE521 4.5 17.9 1.0 C A:PRO519 4.6 20.8 1.0 CG A:PRO519 4.7 19.3 1.0 O A:HOH845 4.7 20.0 1.0 CA A:PRO519 4.7 19.8 1.0 O A:PRO519 4.7 19.8 1.0 N A:TYR520 4.8 18.8 1.0 CA A:ILE521 4.8 22.0 1.0 CD A:PRO407 4.8 21.5 1.0 CB A:ILE521 5.0 20.4 1.0 CD1 A:TYR224 5.0 22.3 1.0

K.S.Gregory, G.E.Cozier, S.Fienberg, K.Chibale, E.D.Sturrock, K.R.Acharya. Molecular Basis of Human Angiotensin-1 Converting Enzyme Inhibition By A Series of Diprolyl-Derived Compounds. Febs J. 2025.
ISSN: ISSN 1742-464X
PubMed: 39763019
DOI: 10.1111/FEBS.17384