Chlorine in PDB 4p38: Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329

All present enzymatic activity of Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329:
1.1.1.146;

The structure of Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329, PDB code: 4p38 was solved by D.Ogg, D.Hargreaves, S.Gerhardt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.27 / 2.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.516, 103.516, 134.780, 90.00, 90.00, 120.00
R / Rfree (%)	22.7 / 27.2

The binding sites of Chlorine atom in the Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329 (pdb code 4p38). 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 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329, PDB code: 4p38:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:71.2 occ:1.00 NZ A:LYS238 3.0 90.7 1.0 N A:GLY45 3.5 65.8 1.0 N A:GLU221 3.5 72.9 1.0 CA A:GLY45 3.5 64.6 1.0 NH1 A:ARG48 3.7 77.5 1.0 CA A:THR220 3.9 67.6 1.0 CB A:THR220 4.0 66.7 1.0 OE1 A:GLU221 4.1 0.8 1.0 CE A:LYS238 4.1 76.3 1.0 CB A:GLU221 4.2 77.3 1.0 CD A:LYS238 4.2 68.6 1.0 C A:THR220 4.3 74.2 1.0 NH2 A:ARG48 4.3 61.3 1.0 CZ A:ARG48 4.5 87.3 1.0 CA A:GLU221 4.5 74.2 1.0 CG2 A:THR220 4.6 61.3 1.0 C A:GLY45 4.6 71.8 1.0 C A:LYS44 4.7 70.0 1.0 O2A A:NDP301 4.8 68.5 1.0 CB A:LYS44 4.8 73.4 1.0 O A:GLY45 4.8 74.1 1.0 CD A:GLU221 4.9 0.5 1.0

Chlorine binding site 2 out of 2 in the Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human 11BETA-Hydroxysteroid Dehydrogenase Type 1 in Complex with AZD8329 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:75.9 occ:1.00 O B:HOH406 3.0 50.5 1.0 NZ B:LYS238 3.2 96.2 1.0 N B:GLY45 3.4 67.8 1.0 N B:GLU221 3.4 70.7 1.0 CA B:GLY45 3.4 66.8 1.0 CB B:THR220 3.9 69.0 1.0 CA B:THR220 4.0 64.9 1.0 CB B:GLU221 4.0 72.1 1.0 C B:THR220 4.2 73.0 1.0 CD B:LYS238 4.3 85.1 1.0 CA B:GLU221 4.3 70.3 1.0 NH1 B:ARG48 4.4 77.1 1.0 CE B:LYS238 4.4 91.3 1.0 OE1 B:GLU221 4.4 0.0 1.0 NH2 B:ARG48 4.4 67.5 1.0 CG2 B:THR220 4.4 67.5 1.0 C B:GLY45 4.6 70.4 1.0 C B:LYS44 4.6 69.8 1.0 O2A B:NDP301 4.6 61.9 1.0 CB B:LYS44 4.7 66.1 1.0 CZ B:ARG48 4.9 88.2 1.0 O B:GLY45 4.9 71.4 1.0 CG B:GLU221 5.0 87.4 1.0

J.S.Scott, J.Deschoolmeester, E.Kilgour, R.M.Mayers, M.J.Packer, D.Hargreaves, S.Gerhardt, D.J.Ogg, A.Rees, N.Selmi, A.Stocker, J.G.Swales, P.R.Whittamore. Novel Acidic 11 Beta-Hydroxysteroid Dehydrogenase Type 1 (11 Beta-HSD1) Inhibitor with Reduced Acyl Glucuronide Liability: the Discovery of 4-[4-(2-Adamantylcarbamoyl) -5-Tert-Butyl-Pyrazol-1-Yl]Benzoic Acid (AZD8329). J.Med.Chem. V. 55 10136 2012.
ISSN: ISSN 1520-4804
PubMed: 23088558
DOI: 10.1021/JM301252N