Chlorine in PDB 3bkl: Testis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaw

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

The structure of Testis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaw, PDB code: 3bkl 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)	27.77 / 2.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.849, 85.038, 134.920, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 24

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

Zinc

(Zn)

1 atom

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Testis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaw within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:14.5 occ:1.00 O A:HOH1073 3.1 11.7 1.0 NE A:ARG186 3.1 15.4 1.0 NH1 A:ARG186 3.2 13.4 1.0 NH1 A:ARG489 3.3 2.7 1.0 NE1 A:TRP485 3.3 12.6 1.0 CZ A:ARG186 3.6 14.3 1.0 CZ2 A:TRP486 3.6 12.2 1.0 CB A:ASP507 3.8 11.1 1.0 CZ A:ARG489 3.9 8.5 1.0 NE A:ARG489 3.9 7.2 1.0 CH2 A:TRP486 4.1 10.4 1.0 CE2 A:TRP485 4.2 11.3 1.0 CD A:ARG186 4.3 16.5 1.0 CD1 A:TRP485 4.3 10.3 1.0 CZ2 A:TRP485 4.4 10.7 1.0 CZ2 A:TRP182 4.4 13.1 1.0 CE2 A:TRP486 4.5 11.6 1.0 CG A:ASP507 4.5 12.3 1.0 O A:ASP507 4.6 11.8 1.0 CA A:ASP507 4.8 12.0 1.0 C A:ASP507 4.8 12.6 1.0 OD2 A:ASP507 4.9 12.4 1.0 NE1 A:TRP486 4.9 13.4 1.0 NH2 A:ARG186 4.9 16.9 1.0 NE1 A:TRP182 4.9 13.5 1.0 CE2 A:TRP182 4.9 13.4 1.0 O A:HOH1008 5.0 12.6 1.0 NH2 A:ARG489 5.0 8.2 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Testis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaw within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:14.6 occ:1.00 OH A:TYR224 3.0 11.8 1.0 NE A:ARG522 3.1 8.2 1.0 O A:HOH1022 3.3 12.2 1.0 CB A:ARG522 3.4 6.3 1.0 CE A:MET223 3.5 18.1 1.0 CB A:PRO407 3.6 11.8 1.0 NH2 A:ARG522 3.6 8.8 1.0 CB A:PRO519 3.6 8.2 1.0 N A:ARG522 3.7 8.2 1.0 CE1 A:TYR224 3.7 9.4 1.0 CG2 A:ILE521 3.7 9.1 1.0 CZ A:TYR224 3.8 9.5 1.0 CZ A:ARG522 3.8 11.1 1.0 CG A:PRO407 3.8 13.5 1.0 CG A:ARG522 3.9 6.9 1.0 CA A:ARG522 4.0 6.0 1.0 CD A:ARG522 4.1 6.2 1.0 CG A:PRO519 4.5 10.5 1.0 C A:ILE521 4.6 6.8 1.0 N A:ILE521 4.6 7.0 1.0 C A:PRO519 4.7 8.1 1.0 CA A:PRO519 4.8 7.7 1.0 O A:HOH1017 4.8 8.7 1.0 N A:TYR520 4.9 6.2 1.0 CD A:PRO407 4.9 8.3 1.0 CB A:ILE521 4.9 7.6 1.0 CD1 A:TYR224 4.9 8.5 1.0 SD A:MET223 4.9 23.7 1.0 CA A:ILE521 5.0 7.3 1.0 CA A:PRO407 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