Chlorine in PDB 4apj: Human Angiotensin-Converting Enzyme in Complex with Bppb

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

The structure of Human Angiotensin-Converting Enzyme in Complex with Bppb, PDB code: 4apj was solved by G.Masuyer, S.L.U.Schwager, E.D.Sturrock, R.E.Isaac, K.R.Acharya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.82 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.870, 85.280, 133.220, 90.00, 90.00, 90.00
R / Rfree (%)	21.518 / 25.611

The binding sites of Chlorine atom in the Human Angiotensin-Converting Enzyme in Complex with Bppb (pdb code 4apj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Angiotensin-Converting Enzyme in Complex with Bppb, PDB code: 4apj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Angiotensin-Converting Enzyme in Complex with Bppb


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 Bppb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1625 b:18.3 occ:1.00 O A:HOH2037 2.9 7.1 1.0 NE A:ARG186 3.3 14.7 1.0 NE1 A:TRP485 3.3 10.2 1.0 NH2 A:ARG186 3.3 13.7 1.0 NH2 A:ARG489 3.4 6.5 1.0 CZ2 A:TRP486 3.7 7.5 1.0 CZ A:ARG186 3.8 14.3 1.0 CB A:ASP507 3.9 9.8 1.0 CZ A:ARG489 3.9 6.6 1.0 NE A:ARG489 3.9 6.8 1.0 CH2 A:TRP486 4.0 7.1 1.0 CE2 A:TRP485 4.1 10.2 1.0 CZ2 A:TRP485 4.2 10.0 1.0 O A:ASP507 4.3 9.8 1.0 CD1 A:TRP485 4.3 10.3 1.0 CZ2 A:TRP182 4.4 9.5 1.0 CD A:ARG186 4.4 14.7 1.0 CE2 A:TRP486 4.5 8.0 1.0 C A:ASP507 4.6 9.9 1.0 O A:HOH2035 4.7 7.8 1.0 CG A:ASP507 4.8 9.9 1.0 CA A:ASP507 4.8 10.2 1.0 NH1 A:ARG489 5.0 5.5 1.0 NE1 A:TRP182 5.0 10.4 1.0

Chlorine binding site 2 out of 3 in the Human Angiotensin-Converting Enzyme in Complex with Bppb


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 Bppb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1627 b:37.2 occ:1.00 NH1 A:ARG522 3.7 13.6 1.0 NH2 A:ARG522 3.8 14.6 1.0 O A:HOH2007 4.0 29.9 1.0 CZ A:ARG522 4.2 13.7 1.0 N P:ARG6 4.3 25.4 1.0 O A:HOH2016 4.4 29.5 1.0 CB P:ARG6 4.7 24.8 1.0 CA P:PRO5 4.8 26.7 1.0 NE P:ARG6 4.8 24.6 1.0 O P:ARG6 4.8 24.2 1.0 OE2 A:GLU403 4.9 27.6 1.0 C P:PRO5 4.9 26.2 1.0 NZ P:LYS8 4.9 26.0 1.0 CA P:ARG6 5.0 24.7 1.0

Chlorine binding site 3 out of 3 in the Human Angiotensin-Converting Enzyme in Complex with Bppb


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Angiotensin-Converting Enzyme in Complex with Bppb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1628 b:37.8 occ:1.00 OH A:TYR224 2.9 13.9 1.0 NE A:ARG522 3.3 12.9 1.0 CB A:PRO519 3.5 8.0 1.0 NH2 A:ARG522 3.6 14.6 1.0 CB A:ARG522 3.7 9.4 1.0 CE1 A:TYR224 3.7 14.0 1.0 CB A:PRO407 3.7 22.3 1.0 CZ A:TYR224 3.7 13.6 1.0 N A:ARG522 3.8 9.0 1.0 CG2 A:ILE521 3.9 9.2 1.0 CZ A:ARG522 3.9 13.7 1.0 CG A:PRO407 3.9 22.2 1.0 CE A:MET223 4.0 21.1 1.0 CA A:ARG522 4.1 9.3 1.0 CG A:ARG522 4.2 10.2 1.0 CG A:PRO519 4.4 8.1 1.0 CD A:ARG522 4.4 11.2 1.0 C A:PRO519 4.6 8.2 1.0 O A:PRO519 4.6 8.4 1.0 CA A:PRO519 4.7 8.2 1.0 C A:ILE521 4.7 8.9 1.0 N A:ILE521 4.7 8.5 1.0 CD1 A:TYR224 4.9 14.1 1.0 CE2 A:TYR224 5.0 13.7 1.0

G.Masuyer, S.L.U.Schwager, E.D.Sturrock, R.E.Isaac, K.R.Acharya. Molecular Recognition and Regulation of Human Angiotensin-I Converting Enzyme (Ace) Activity By Natural Inhibitory Peptides. Sci.Rep. V. 2 717 2012.
ISSN: ISSN 2045-2322
PubMed: 23056909
DOI: 10.1038/SREP00717