Chlorine in PDB 3u6a: Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors

All present enzymatic activity of Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors:
3.4.23.46;

The structure of Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors, PDB code: 3u6a was solved by J.C.Spurlino, R.S.Alexander, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.02 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	225.300, 104.450, 66.760, 90.00, 102.66, 90.00
R / Rfree (%)	18.7 / 23.7

The binding sites of Chlorine atom in the Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors (pdb code 3u6a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors, PDB code: 3u6a:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl386 b:36.9 occ:1.00 CL A:18P386 0.0 36.9 1.0 C17 A:18P386 1.7 30.1 1.0 C16 A:18P386 2.7 27.2 1.0 C A:18P386 2.7 30.9 1.0 O A:HOH661 3.1 42.3 1.0 OG1 A:THR232 3.5 29.2 1.0 CB A:ALA335 3.7 25.5 1.0 CA A:THR232 3.8 29.9 1.0 C15 A:18P386 4.0 24.7 1.0 N A:18P386 4.0 33.6 1.0 N A:THR232 4.1 28.4 1.0 CE1 A:TYR14 4.2 35.4 1.0 CB A:THR232 4.2 30.3 1.0 CA A:GLY13 4.3 29.4 1.0 CD1 A:TYR14 4.4 30.9 1.0 N A:GLY13 4.4 37.6 1.0 C A:THR231 4.4 27.7 1.0 O A:THR231 4.4 26.4 1.0 C14 A:18P386 4.5 32.1 1.0 O A:SER229 4.7 25.4 1.0 O A:HOH420 4.8 26.8 1.0 CG2 A:THR232 4.9 34.4 1.0

Chlorine binding site 2 out of 3 in the Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl386 b:29.0 occ:1.00 CL B:18P386 0.0 29.0 1.0 C17 B:18P386 1.7 23.2 1.0 C B:18P386 2.7 22.1 1.0 C16 B:18P386 2.7 25.7 1.0 O B:HOH449 3.1 25.6 1.0 OG1 B:THR232 3.4 25.3 1.0 CB B:ALA335 3.5 18.3 1.0 CA B:THR232 4.0 22.0 1.0 N B:18P386 4.0 23.6 1.0 CE1 B:TYR14 4.0 24.6 1.0 C15 B:18P386 4.0 23.8 1.0 O B:GLN12 4.1 28.5 1.0 CB B:THR232 4.3 26.8 1.0 CD1 B:TYR14 4.3 20.3 1.0 N B:THR232 4.3 18.2 1.0 O B:THR231 4.4 24.8 1.0 C14 B:18P386 4.5 23.5 1.0 NH2 B:ARG307 4.5 23.6 1.0 C B:THR231 4.5 23.4 1.0 CA B:GLY13 4.6 23.4 1.0 C B:GLN12 4.6 28.6 1.0 O B:SER229 4.7 22.1 1.0 OE1 B:GLU339 4.7 29.5 1.0 O B:HOH483 4.7 32.2 1.0 CG2 B:THR232 4.9 24.4 1.0 CA B:ALA335 4.9 22.0 1.0 N B:GLY13 4.9 24.6 1.0 O B:HOH423 4.9 23.8 1.0

Chlorine binding site 3 out of 3 in the Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rational Design and Synthesis of Aminopiperazinones As Beta Secretase (Bace) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl386 b:30.2 occ:1.00 CL C:18P386 0.0 30.2 1.0 C17 C:18P386 1.7 23.2 1.0 C16 C:18P386 2.7 23.0 1.0 C C:18P386 2.7 26.6 1.0 OG1 C:THR232 3.4 20.7 1.0 O C:HOH565 3.4 27.1 1.0 CB C:ALA335 3.5 20.6 1.0 CA C:THR232 3.9 20.7 1.0 C15 C:18P386 4.0 20.3 1.0 O C:GLN12 4.0 27.9 1.0 N C:18P386 4.0 24.8 1.0 N C:THR232 4.1 19.4 1.0 CE1 C:TYR14 4.2 22.6 1.0 CB C:THR232 4.3 23.6 1.0 CD1 C:TYR14 4.3 18.3 1.0 O C:THR231 4.4 20.9 1.0 C C:THR231 4.4 19.4 1.0 C14 C:18P386 4.5 22.6 1.0 O C:SER229 4.5 21.4 1.0 C C:GLN12 4.6 25.6 1.0 CA C:GLY13 4.7 21.1 1.0 O C:HOH453 4.9 17.4 1.0 CA C:ALA335 4.9 19.0 1.0 NH2 C:ARG307 4.9 22.4 1.0 N C:GLY13 5.0 23.0 1.0 OE2 C:GLU339 5.0 24.9 1.0

G.Tresadern, F.Delgado, O.Delgado, H.Gijsen, G.J.Macdonald, D.Moechars, F.Rombouts, R.Alexander, J.Spurlino, M.Van Gool, J.A.Vega, A.A.Trabanco. Rational Design and Synthesis of Aminopiperazinones As Beta-Secretase (Bace) Inhibitors. Bioorg.Med.Chem.Lett. V. 21 7255 2011.
ISSN: ISSN 0960-894X
PubMed: 22071305
DOI: 10.1016/J.BMCL.2011.10.050