Fluorine in PDB 3qi1: Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors

All present enzymatic activity of Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors:
3.4.23.46;

The structure of Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors, PDB code: 3qi1 was solved by N.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.69 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.174, 75.506, 80.236, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 26.9

The binding sites of Fluorine atom in the Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors (pdb code 3qi1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors, PDB code: 3qi1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:25.2 occ:1.00 F7 A:C6A401 0.0 25.2 1.0 C6 A:C6A401 1.3 22.3 1.0 C5 A:C6A401 2.3 20.6 1.0 C1 A:C6A401 2.4 20.9 1.0 CD1 A:PHE114 3.2 15.0 1.0 O A:HOH506 3.2 20.7 1.0 C4 A:C6A401 3.6 22.7 1.0 C2 A:C6A401 3.6 24.8 1.0 CA A:GLY80 3.7 23.4 1.0 CE1 A:PHE114 3.8 14.4 1.0 CD2 A:TYR77 3.8 18.1 1.0 N A:GLY80 4.0 26.5 1.0 C A:GLY80 4.0 20.8 1.0 C3 A:C6A401 4.1 21.6 1.0 CG A:TYR77 4.1 18.6 1.0 CB A:TYR77 4.1 21.0 1.0 O A:LYS113 4.1 22.8 1.0 CA A:PHE114 4.1 21.7 1.0 O A:GLY80 4.2 19.2 1.0 CG A:PHE114 4.2 17.1 1.0 O A:HOH553 4.3 27.9 1.0 CB A:PHE114 4.5 21.2 1.0 CE2 A:TYR77 4.5 17.9 1.0 O A:PHE114 4.5 24.0 1.0 N A:ALA81 4.6 19.5 1.0 F8 A:C6A401 4.6 21.6 1.0 C A:PHE114 4.9 23.4 1.0 O36 A:C6A401 4.9 22.6 1.0 C9 A:C6A401 4.9 22.4 1.0 C A:LYS113 5.0 23.3 1.0 CD1 A:TYR77 5.0 18.7 1.0

Fluorine binding site 2 out of 2 in the Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:21.6 occ:1.00 F8 A:C6A401 0.0 21.6 1.0 C4 A:C6A401 1.3 22.7 1.0 C5 A:C6A401 2.3 20.6 1.0 C3 A:C6A401 2.4 21.6 1.0 O A:HOH621 3.4 25.0 1.0 CZ2 A:TRP121 3.4 20.2 1.0 C6 A:C6A401 3.6 22.3 1.0 C2 A:C6A401 3.7 24.8 1.0 CD1 A:LEU36 3.8 20.8 1.0 CH2 A:TRP121 4.0 23.9 1.0 CD1 A:ILE116 4.0 33.9 1.0 O A:HOH617 4.1 34.3 1.0 C1 A:C6A401 4.1 20.9 1.0 CE2 A:TRP121 4.5 20.3 1.0 F7 A:C6A401 4.6 25.2 1.0 O A:PHE114 4.8 24.0 1.0 NE1 A:TRP121 4.9 19.7 1.0 C9 A:C6A401 4.9 22.4 1.0 O A:GLN18 4.9 25.3 1.0 CG1 A:ILE116 5.0 31.7 1.0

R.A.Ng, M.Sun, S.Bowers, R.K.Hom, G.D.Probst, V.John, L.Y.Fang, M.Maillard, A.Gailunas, L.Brogley, R.J.Neitz, J.S.Tung, M.A.Pleiss, A.W.Konradi, H.L.Sham, M.S.Dappen, M.Adler, N.Yao, W.Zmolek, D.Nakamura, K.P.Quinn, J.M.Sauer, M.P.Bova, L.Ruslim, D.R.Artis, T.A.Yednock. Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Prime Side Chromane-Containing Inhibitors. Bioorg.Med.Chem.Lett. V. 23 4674 2013.
ISSN: ISSN 0960-894X
PubMed: 23856050
DOI: 10.1016/J.BMCL.2013.06.006