Chlorine in PDB 4b70: Aminoimidazoles As Bace-1 Inhibitors: From De Novo Design to Ab-Lowering in Brain

All present enzymatic activity of Aminoimidazoles As Bace-1 Inhibitors: From De Novo Design to Ab-Lowering in Brain:
3.4.23.46;

The structure of Aminoimidazoles As Bace-1 Inhibitors: From De Novo Design to Ab-Lowering in Brain, PDB code: 4b70 was solved by Y.Gravenfors, J.Blid, T.Ginman, S.Karlstrom, J.Kihlstrom, K.Kolmodin, J.Lindstrom, S.Berg, F.Kieseritzky, C.Slivo, B.Swahn, J.Viklund, L.Olsson, P.Johansson, S.Eketjall, J.Falting, F.Jeppsson, K.Stromberg, J.Janson, F.Rahm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.75 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.630, 75.220, 104.900, 90.00, 90.00, 90.00
R / Rfree (%)	24.3 / 28.06

The binding sites of Chlorine atom in the Aminoimidazoles As Bace-1 Inhibitors: From De Novo Design to Ab-Lowering in Brain (pdb code 4b70). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Aminoimidazoles As Bace-1 Inhibitors: From De Novo Design to Ab-Lowering in Brain, PDB code: 4b70:

Chlorine binding site 1 out of 1 in the Aminoimidazoles As Bace-1 Inhibitors: From De Novo Design to Ab-Lowering in Brain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aminoimidazoles As Bace-1 Inhibitors: From De Novo Design to Ab-Lowering in Brain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1503 b:20.3 occ:1.00 CL A:WM91503 0.0 20.3 1.0 C19 A:WM91503 1.7 21.8 1.0 C20 A:WM91503 2.7 22.9 1.0 C18 A:WM91503 2.7 24.1 1.0 C A:GLY230 3.5 15.2 1.0 O A:SER229 3.5 14.3 1.0 O A:GLY230 3.6 14.4 1.0 CA A:GLY13 3.7 16.9 1.0 CA A:GLY230 3.7 12.3 1.0 N A:THR231 3.8 12.6 1.0 O A:SER10 3.8 20.0 1.0 C17 A:WM91503 3.9 26.2 1.0 C15 A:WM91503 4.0 22.5 1.0 C A:THR231 4.0 15.7 1.0 N A:GLY13 4.0 17.6 1.0 N A:THR232 4.0 11.8 1.0 OG1 A:THR232 4.2 17.5 1.0 O A:HOH2023 4.2 15.5 1.0 CA A:THR231 4.2 12.3 1.0 O A:THR231 4.3 15.1 1.0 C A:SER229 4.3 14.6 1.0 C16 A:WM91503 4.4 23.7 1.0 N A:GLY230 4.5 10.9 1.0 CA A:THR232 4.5 12.0 1.0 CD1 A:LEU30 4.6 17.7 1.0 C A:GLN12 4.7 22.7 1.0 O A:HOH2212 4.9 23.4 1.0 C A:SER10 4.9 22.6 1.0 O A:HOH2214 4.9 26.2 1.0 C A:GLY13 5.0 19.3 1.0

T.Ginman, J.Viklund, J.Malmstrom, J.Blid, R.Emond, R.Forsblom, A.Johansson, A.Kers, F.Lake, F.Sehgelmeble, K.J.Sterky, M.Bergh, A.Lindgren, P.Johansson, F.Jeppsson, J.Falting, Y.Gravenfors, F.Rahm. Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem. V. 56 4181 2013.
ISSN: ISSN 0022-2623
PubMed: 23126626
DOI: 10.1021/JM3011349