Chlorine in PDB 4bzr: Human Testis Angiotensin Converting Enzyme in Complex with K-26

All present enzymatic activity of Human Testis Angiotensin Converting Enzyme in Complex with K-26:
3.4.15.1;

The structure of Human Testis Angiotensin Converting Enzyme in Complex with K-26, PDB code: 4bzr was solved by G.J.Kramer, A.Mohd, S.L.U.Schwager, G.Masuyer, K.R.Acharya, E.D.Sturrock, B.O.Bachmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.37 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.250, 84.505, 133.481, 90.00, 90.00, 90.00
R / Rfree (%)	21.423 / 25.182

The structure of Human Testis Angiotensin Converting Enzyme in Complex with K-26 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Human Testis Angiotensin Converting Enzyme in Complex with K-26 (pdb code 4bzr). 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 Testis Angiotensin Converting Enzyme in Complex with K-26, PDB code: 4bzr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Testis Angiotensin Converting Enzyme in Complex with K-26


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Testis Angiotensin Converting Enzyme in Complex with K-26 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1628 b:19.0 occ:1.00 NE A:ARG186 3.1 17.7 1.0 O A:HOH2276 3.2 26.7 1.0 NE1 A:TRP485 3.3 14.7 1.0 NH2 A:ARG186 3.3 17.4 1.0 NH2 A:ARG489 3.4 14.0 1.0 CZ2 A:TRP486 3.5 15.1 1.0 CZ A:ARG186 3.7 18.0 1.0 CB A:ASP507 3.8 14.8 1.0 NE A:ARG489 3.9 14.3 1.0 CZ A:ARG489 3.9 14.0 1.0 CH2 A:TRP486 4.0 15.2 1.0 CE2 A:TRP485 4.1 15.9 1.0 CZ2 A:TRP485 4.2 16.4 1.0 CD A:ARG186 4.3 18.0 1.0 CD1 A:TRP485 4.3 14.6 1.0 CE2 A:TRP486 4.4 15.1 1.0 O A:ASP507 4.4 15.2 1.0 CZ2 A:TRP182 4.4 13.3 1.0 CG A:ASP507 4.6 15.4 1.0 C A:ASP507 4.7 15.0 1.0 CA A:ASP507 4.8 14.9 1.0 NE1 A:TRP486 4.8 15.3 1.0 O A:HOH2099 4.9 14.8 1.0 OD2 A:ASP507 4.9 16.9 1.0 CD A:ARG489 5.0 14.4 1.0 NH1 A:ARG489 5.0 11.7 1.0 NH1 A:ARG186 5.0 18.4 1.0

Chlorine binding site 2 out of 2 in the Human Testis Angiotensin Converting Enzyme in Complex with K-26


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Testis Angiotensin Converting Enzyme in Complex with K-26 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1629 b:27.6 occ:1.00 OH A:TYR224 2.9 17.1 1.0 O A:HOH2129 3.0 24.1 1.0 NE A:ARG522 3.1 13.8 1.0 CB A:ARG522 3.5 12.3 1.0 CB A:PRO519 3.5 12.9 1.0 N A:ARG522 3.6 12.1 1.0 CE1 A:TYR224 3.7 15.9 1.0 CB A:PRO407 3.7 15.5 1.0 CE A:MET223 3.7 29.3 1.0 CZ A:TYR224 3.7 16.0 1.0 NH2 A:ARG522 3.7 14.4 1.0 CG A:ARG522 3.8 12.7 1.0 CZ A:ARG522 3.9 15.2 1.0 CG A:PRO407 3.9 15.5 1.0 CA A:ARG522 4.0 12.3 1.0 CD A:ARG522 4.0 14.3 1.0 CG2 A:ILE521 4.1 12.1 1.0 CG A:PRO519 4.4 13.5 1.0 C A:PRO519 4.6 12.9 1.0 C A:ILE521 4.6 12.1 1.0 N A:ILE521 4.6 12.4 1.0 CA A:PRO519 4.7 12.9 1.0 O A:PRO519 4.7 12.8 1.0 CD A:PRO407 4.8 15.5 1.0 SD A:MET223 4.8 31.0 1.0 O A:HOH2261 4.8 13.4 1.0 N A:TYR520 4.9 13.0 1.0 CD1 A:TYR224 4.9 16.6 1.0 CA A:ILE521 5.0 12.1 1.0 CE2 A:TYR224 5.0 16.8 1.0

G.J.Kramer, A.Mohd, S.L.U.Schwager, G.Masuyer, K.R.Acharya, E.D.Sturrock, B.O.Bachmann. Interkingdom Pharmacology of Angiotensin-I Converting Enzyme Inhibitor Phosphonates Produced By Actinomycetes Acs Med.Chem.Lett. V. 5 346 2014.
ISSN: ISSN 1948-5875
PubMed: 24900839
DOI: 10.1021/ML4004588