Fluorine in PDB 4acu: Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14

All present enzymatic activity of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14:
3.4.23.46;

The structure of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14, PDB code: 4acu was solved by B.Swahn, J.Holenz, J.Kihlstrom, K.Kolmodin, J.Lindstrom, N.Plobeck, D.Rotticci, F.Sehgelmeble, M.Sundstrom, S.Von Berg, J.Falting, B.Georgievska, S.Gustavsson, J.Neelissen, M.Ek, L.L.Olsson, S.Berg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.34 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.588, 76.372, 104.213, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.2

The binding sites of Fluorine atom in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14 (pdb code 4acu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14, PDB code: 4acu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1506 b:23.9 occ:1.00 F9 A:QN71506 0.0 23.9 1.0 C8 A:QN71506 1.3 26.4 1.0 C7 A:QN71506 2.3 27.9 1.0 C3 A:QN71506 2.4 25.9 1.0 O2 A:QN71506 2.7 23.4 1.0 O A:GLY230 2.8 18.4 1.0 C10 A:QN71506 2.8 26.2 1.0 C15 A:QN71506 2.9 26.7 1.0 CD2 A:LEU30 2.9 24.6 1.0 CA A:GLY230 3.0 14.6 1.0 C A:GLY230 3.2 19.1 1.0 CD1 A:LEU30 3.5 22.6 1.0 C6 A:QN71506 3.6 31.6 1.0 C4 A:QN71506 3.6 27.7 1.0 CG A:LEU30 3.7 22.2 1.0 C11 A:QN71506 4.0 25.9 1.0 C1 A:QN71506 4.0 19.1 1.0 C14 A:QN71506 4.1 25.6 1.0 C5 A:QN71506 4.1 32.0 1.0 N24 A:QN71506 4.3 20.1 1.0 N A:GLY230 4.4 14.2 1.0 N A:THR231 4.5 16.0 1.0 O A:SER229 4.6 15.1 1.0 C23 A:QN71506 4.7 21.2 1.0 C16 A:QN71506 4.8 25.0 1.0 CA A:GLY13 4.9 18.3 1.0 O A:HOH2296 4.9 32.8 1.0 O A:HOH2026 4.9 18.0 1.0 C12 A:QN71506 4.9 25.5 1.0 CG A:ASP32 4.9 14.1 1.0 C A:SER229 4.9 16.0 1.0 C13 A:QN71506 4.9 24.9 1.0 OD1 A:ASP32 5.0 13.3 1.0 N25 A:QN71506 5.0 14.2 1.0

Fluorine binding site 2 out of 3 in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1506 b:29.9 occ:1.00 F26 A:QN71506 0.0 29.9 1.0 C20 A:QN71506 1.4 29.2 1.0 F27 A:QN71506 2.2 30.0 1.0 C19 A:QN71506 2.3 27.5 1.0 C21 A:QN71506 2.4 25.5 1.0 O A:HOH2140 3.2 36.5 1.0 O A:HOH2297 3.2 23.7 1.0 NE2 A:GLN73 3.5 67.5 1.0 O A:HOH2142 3.6 44.6 1.0 N22 A:QN71506 3.6 22.5 1.0 N18 A:QN71506 3.7 25.7 1.0 O A:HOH2134 3.8 42.8 1.0 CD A:GLN73 4.0 74.3 1.0 OE1 A:GLN73 4.0 63.8 1.0 C17 A:QN71506 4.0 24.8 1.0 O A:HOH2296 4.1 32.8 1.0 OG1 A:THR231 4.3 18.7 1.0 O A:HOH2058 4.4 38.1 1.0 C23 A:QN71506 4.9 21.2 1.0 NH1 A:ARG235 4.9 38.9 1.0

Fluorine binding site 3 out of 3 in the Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aminoimidazoles As Bace-1 Inhibitors. X-Ray Crystal Structure of Beta Secretase Complexed with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1506 b:30.0 occ:1.00 F27 A:QN71506 0.0 30.0 1.0 C20 A:QN71506 1.4 29.2 1.0 F26 A:QN71506 2.2 29.9 1.0 C21 A:QN71506 2.3 25.5 1.0 C19 A:QN71506 2.4 27.5 1.0 O A:HOH2058 2.8 38.1 1.0 N22 A:QN71506 2.8 22.5 1.0 N18 A:QN71506 3.0 25.7 1.0 C17 A:QN71506 3.1 24.8 1.0 O A:HOH2134 3.2 42.8 1.0 O A:HOH2140 3.9 36.5 1.0 O A:ACT1503 3.9 51.4 1.0 C23 A:QN71506 4.0 21.2 1.0 CH3 A:ACT1503 4.1 50.9 1.0 C33 A:QN71506 4.3 27.4 1.0 C16 A:QN71506 4.3 25.0 1.0 C A:ACT1503 4.4 51.6 1.0 OE1 A:GLN73 4.4 63.8 1.0 C28 A:QN71506 4.6 25.1 1.0 N25 A:QN71506 4.6 14.2 1.0 N24 A:QN71506 4.7 20.1 1.0 O A:HOH2297 4.9 23.7 1.0 CD A:GLN73 5.0 74.3 1.0 NE2 A:GLN73 5.0 67.5 1.0 CD2 A:TYR71 5.0 46.6 1.0

B.M.Swahn, J.Holenz, J.Kihlstrom, K.Kolmodin, J.Lindstrom, N.Plobeck, D.Rotticci, F.Sehgelmeble, M.Sundstrom, S.V.Berg, J.Falting, B.Georgievska, S.Gustavsson, J.Neelissen, M.Ek, L.L.Olsson, S.Berg. Aminoimidazoles As Bace-1 Inhibitors: the Challenge to Achieve in Vivo Brain Efficacy. Bioorg. Med. Chem. Lett. V. 22 1854 2012.
ISSN: ESSN 1464-3405
PubMed: 22325942
DOI: 10.1016/J.BMCL.2012.01.079