Chlorine in PDB 3bkk: Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf

All present enzymatic activity of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf:
3.4.15.1;

The structure of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf, PDB code: 3bkk was solved by J.M.Watermeyer, W.L.Kroger, H.G.O'neill, B.T.Sewell, E.D.Sturrock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.45 / 2.17
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.383, 85.070, 135.506, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 25.1

The structure of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf (pdb code 3bkk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf, PDB code: 3bkk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:12.2 occ:1.00 NH2 A:ARG186 3.1 17.2 1.0 NE A:ARG186 3.2 18.4 1.0 NE1 A:TRP485 3.2 10.6 1.0 O A:HOH1088 3.3 16.4 1.0 NH1 A:ARG489 3.3 10.2 1.0 CZ A:ARG186 3.6 16.4 1.0 CZ2 A:TRP486 3.6 14.4 1.0 NE A:ARG489 3.7 10.5 1.0 CB A:ASP507 3.8 13.9 1.0 CZ A:ARG489 3.8 11.9 1.0 CH2 A:TRP486 4.1 13.9 1.0 CE2 A:TRP485 4.1 12.7 1.0 CD1 A:TRP485 4.2 12.2 1.0 CD A:ARG186 4.4 16.5 1.0 CZ2 A:TRP485 4.4 13.1 1.0 CE2 A:TRP486 4.4 12.8 1.0 CZ2 A:TRP182 4.5 17.3 1.0 CG A:ASP507 4.5 14.3 1.0 O A:ASP507 4.6 15.0 1.0 C A:ASP507 4.8 15.4 1.0 NE1 A:TRP486 4.8 11.6 1.0 CA A:ASP507 4.8 15.5 1.0 CD A:ARG489 4.8 9.9 1.0 O A:HOH1014 4.8 11.3 1.0 OD2 A:ASP507 4.9 13.9 1.0 NH2 A:ARG489 4.9 9.2 1.0 NH1 A:ARG186 4.9 16.8 1.0

Chlorine binding site 2 out of 2 in the Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:14.5 occ:1.00 OH A:TYR224 2.9 14.2 1.0 O A:HOH1060 3.2 14.2 1.0 NE A:ARG522 3.2 10.8 1.0 CB A:ARG522 3.4 8.5 1.0 CB A:PRO407 3.5 14.8 1.0 CB A:PRO519 3.6 7.4 1.0 CE1 A:TYR224 3.6 12.5 1.0 NH2 A:ARG522 3.6 12.7 1.0 CZ A:TYR224 3.6 11.5 1.0 CG2 A:ILE521 3.6 12.2 1.0 N A:ARG522 3.7 10.3 1.0 CG A:PRO407 3.8 14.0 1.0 CZ A:ARG522 3.9 13.5 1.0 CA A:ARG522 3.9 10.1 1.0 CG A:ARG522 4.0 10.3 1.0 CE A:MET223 4.1 20.5 1.0 CD A:ARG522 4.2 9.4 1.0 CG A:PRO519 4.5 9.3 1.0 C A:ILE521 4.6 11.2 1.0 N A:ILE521 4.7 11.4 1.0 C A:PRO519 4.7 9.9 1.0 CA A:PRO519 4.8 9.9 1.0 CD1 A:TYR224 4.8 11.2 1.0 SD A:MET223 4.8 20.8 1.0 CB A:ILE521 4.9 11.2 1.0 CA A:PRO407 4.9 13.3 1.0 CE2 A:TYR224 4.9 12.2 1.0 N A:TYR520 5.0 11.2 1.0 CA A:ILE521 5.0 11.4 1.0

J.M.Watermeyer, W.L.Kroger, H.G.O'neill, B.T.Sewell, E.D.Sturrock. Probing the Basis of Domain-Dependent Inhibition Using Novel Ketone Inhibitors of Angiotensin-Converting Enzyme Biochemistry V. 47 5942 2008.
ISSN: ISSN 0006-2960
PubMed: 18457420
DOI: 10.1021/BI8002605