Chlorine in PDB 4ca5: Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi

All present enzymatic activity of Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi:
3.4.15.1;

The structure of Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi, PDB code: 4ca5 was solved by G.Masuyer, M.Akif, B.Czarny, F.Beau, S.L.U.Schwager, E.D.Sturrock, R.E.Isaac, V.Dive, K.R.Acharya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.75 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.430, 84.980, 133.900, 90.00, 90.00, 90.00
R / Rfree (%)	18.057 / 21.344

The structure of Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi (pdb code 4ca5). 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 Converting Enzyme in Complex with A Phosphinic Tripeptide Fi, PDB code: 4ca5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:11.0 occ:1.00 O A:HOH2134 3.1 13.9 1.0 OH A:TYR224 3.1 10.1 1.0 NE A:ARG522 3.2 9.5 1.0 N A:ARG522 3.4 8.6 1.0 CB A:ARG522 3.5 9.0 1.0 CB A:PRO519 3.6 9.1 1.0 NH2 A:ARG522 3.6 9.9 1.0 CE1 A:TYR224 3.7 10.3 1.0 CB A:PRO407 3.7 9.0 1.0 CG2 A:ILE521 3.8 8.9 1.0 CZ A:TYR224 3.8 10.1 1.0 CZ A:ARG522 3.9 9.8 1.0 CA A:ARG522 3.9 8.8 1.0 CE A:MET223 3.9 21.0 1.0 CG A:PRO407 3.9 9.2 1.0 CG A:ARG522 4.0 9.1 1.0 CD A:ARG522 4.2 9.3 1.0 SD A:MET223 4.4 22.2 1.0 N A:ILE521 4.5 8.4 1.0 C A:ILE521 4.5 8.6 1.0 C A:PRO519 4.5 9.0 1.0 CG A:PRO519 4.6 9.3 1.0 O A:PRO519 4.6 9.2 1.0 CA A:PRO519 4.7 9.2 1.0 N A:TYR520 4.8 8.8 1.0 CA A:ILE521 4.8 8.6 1.0 O A:HOH2293 4.8 12.4 1.0 CD A:PRO407 4.9 9.3 1.0 CB A:ILE521 4.9 8.7 1.0 CD1 A:TYR224 4.9 10.6 1.0

Chlorine binding site 2 out of 2 in the Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Angiotensin Converting Enzyme in Complex with A Phosphinic Tripeptide Fi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:10.6 occ:1.00 NE A:ARG186 3.2 10.5 1.0 NH2 A:ARG186 3.2 10.3 1.0 O A:HOH2319 3.2 14.0 1.0 NH2 A:ARG489 3.2 10.1 1.0 NE1 A:TRP485 3.3 10.3 1.0 CZ2 A:TRP486 3.5 11.8 1.0 CZ A:ARG186 3.6 10.6 1.0 CB A:ASP507 3.8 11.1 1.0 CZ A:ARG489 3.8 10.0 1.0 NE A:ARG489 3.8 10.0 1.0 CH2 A:TRP486 4.0 11.9 1.0 CE2 A:TRP485 4.2 10.3 1.0 CD1 A:TRP485 4.3 10.6 1.0 CE2 A:TRP486 4.3 11.7 1.0 CZ2 A:TRP485 4.4 10.1 1.0 CD A:ARG186 4.4 10.7 1.0 CZ2 A:TRP182 4.4 10.0 1.0 O A:ASP507 4.6 10.4 1.0 CG A:ASP507 4.6 11.4 1.0 C A:ASP507 4.7 10.6 1.0 O A:HOH2103 4.8 10.6 1.0 NE1 A:TRP486 4.8 11.8 1.0 CA A:ASP507 4.8 10.9 1.0 NH1 A:ARG489 4.9 9.4 1.0 NH1 A:ARG186 5.0 10.6 1.0 OD2 A:ASP507 5.0 11.8 1.0 CD A:ARG489 5.0 10.2 1.0

G.Masuyer, M.Akif, B.Czarny, F.Beau, S.L.Schwager, E.D.Sturrock, R.E.Isaac, V.Dive, K.R.Acharya. Crystal Structures of Highly Specific Phosphinic Tripeptide Enantiomers in Complex with the Angiotensin-I Converting Enzyme. Febs J. V. 281 943 2014.
ISSN: ISSN 1742-464X
PubMed: 24289879
DOI: 10.1111/FEBS.12660