Fluorine in PDB 4xkx: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28:
3.4.23.46;

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28, PDB code: 4xkx was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.148, 102.148, 170.894, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.8

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28 also contains other interesting chemical elements:

Iodine

(I)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28 (pdb code 4xkx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28, PDB code: 4xkx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:33.7 occ:1.00 F33 A:43K405 0.0 33.7 1.0 C29 A:43K405 1.3 25.0 1.0 N30 A:43K405 2.3 25.4 1.0 C28 A:43K405 2.3 22.4 1.0 OH A:TYR198 2.9 27.3 1.0 O A:HOH530 3.1 41.2 1.0 CE1 A:TYR198 3.4 20.1 1.0 O A:GLY34 3.4 16.9 1.0 CZ A:TYR198 3.4 23.0 1.0 C31 A:43K405 3.5 25.4 1.0 C15 A:43K405 3.6 21.6 1.0 CD1 A:ILE126 3.7 19.8 1.0 O A:HOH556 3.8 53.4 1.0 O A:HOH738 3.9 30.4 1.0 C32 A:43K405 4.0 22.3 1.0 O A:HOH670 4.2 21.4 1.0 NH2 A:ARG128 4.4 49.6 1.0 CB A:ILE126 4.4 19.8 1.0 CA A:SER35 4.4 15.8 1.0 CG1 A:ILE126 4.5 18.8 1.0 C A:GLY34 4.5 15.8 1.0 CD1 A:TYR198 4.5 20.3 1.0 CE2 A:TYR198 4.6 22.0 1.0 CB A:SER35 4.6 15.2 1.0 O A:ILE126 4.8 20.6 1.0 C12 A:43K405 4.8 20.2 1.0 O A:HOH742 4.8 32.4 1.0 O A:HOH595 4.9 37.1 1.0 N A:SER35 5.0 16.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:20.3 occ:1.00 F27 A:43K405 0.0 20.3 1.0 C26 A:43K405 1.3 20.0 1.0 N25 A:43K405 2.3 19.8 1.0 C7 A:43K405 2.4 19.2 1.0 O A:GLY230 2.8 18.7 1.0 C1 A:43K405 2.8 17.6 1.0 C6 A:43K405 3.0 17.5 1.0 CA A:GLY230 3.1 18.0 1.0 C A:GLY230 3.2 18.9 1.0 CD2 A:LEU30 3.5 16.0 1.0 C24 A:43K405 3.5 20.9 1.0 CD1 A:LEU30 3.6 15.1 1.0 C22 A:43K405 3.6 20.1 1.0 O A:HOH707 3.7 26.9 1.0 C2 A:43K405 3.9 17.9 1.0 CG A:LEU30 3.9 15.3 1.0 C23 A:43K405 4.1 20.6 1.0 C5 A:43K405 4.2 17.5 1.0 N A:GLY230 4.4 16.4 1.0 N A:THR231 4.4 18.9 1.0 O A:SER229 4.5 15.9 1.0 O A:HOH671 4.5 18.6 1.0 CA A:GLY13 4.6 21.1 1.0 N19 A:43K405 4.7 18.0 1.0 O A:HOH708 4.7 24.7 1.0 C3 A:43K405 4.9 17.7 1.0 C A:SER229 4.9 16.0 1.0 C18 A:43K405 4.9 17.7 1.0 C4 A:43K405 5.0 18.1 1.0

J.J.Chen, Q.Liu, C.Yuan, V.Gore, P.Lopez, V.Ma, A.Amegadzie, W.Qian, T.C.Judd, A.E.Minatti, J.Brown, Y.Cheng, M.Xue, W.Zhong, T.A.Dineen, O.Epstein, J.Human, C.Kreiman, I.Marx, M.M.Weiss, S.A.Hitchcock, T.S.Powers, K.Chen, P.H.Wen, D.A.Whittington, A.C.Cheng, M.D.Bartberger, D.Hickman, J.A.Werner, H.M.Vargas, N.E.Everds, S.L.Vonderfecht, R.T.Dunn, S.Wood, R.T.Fremeau, R.D.White, V.F.Patel. Development of 2-Aminooxazoline 3-Azaxanthenes As Orally Efficacious Beta-Secretase Inhibitors For the Potential Treatment of Alzheimer'S Disease. Bioorg.Med.Chem.Lett. 2015.
ISSN: ESSN 1464-3405
PubMed: 25613679
DOI: 10.1016/J.BMCL.2014.12.092