Fluorine in PDB 3lhg: BACE1 in Complex with the Aminohydantoin Compound 4G

All present enzymatic activity of BACE1 in Complex with the Aminohydantoin Compound 4G:
3.4.23.46;

The structure of BACE1 in Complex with the Aminohydantoin Compound 4G, PDB code: 3lhg was solved by A.M.Olland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.95 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.909, 104.632, 50.260, 90.00, 94.89, 90.00
R / Rfree (%)	18.2 / 23.3

The binding sites of Fluorine atom in the BACE1 in Complex with the Aminohydantoin Compound 4G (pdb code 3lhg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the BACE1 in Complex with the Aminohydantoin Compound 4G, PDB code: 3lhg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the BACE1 in Complex with the Aminohydantoin Compound 4G


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BACE1 in Complex with the Aminohydantoin Compound 4G within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:28.4 occ:1.00 F1 A:Z811 0.0 28.4 1.0 C16 A:Z811 1.3 22.0 1.0 C4 A:Z811 2.4 15.5 1.0 C9 A:Z811 2.4 11.5 1.0 CA A:GLY75 3.1 22.2 1.0 C A:GLY292 3.6 18.7 1.0 O A:HOH43 3.6 23.6 1.0 N A:GLY75 3.6 18.7 1.0 O A:SER291 3.6 14.7 1.0 C5 A:Z811 3.6 22.5 1.0 C13 A:Z811 3.6 13.3 1.0 CA A:GLY292 3.7 11.8 1.0 O A:GLY292 3.7 13.8 1.0 O A:HOH41 4.0 14.1 1.0 N A:THR293 4.0 17.6 1.0 C17 A:Z811 4.1 23.7 1.0 CD1 A:LEU92 4.2 15.0 1.0 C A:GLN74 4.3 22.6 1.0 OG1 A:THR294 4.4 23.8 1.0 C A:SER291 4.5 11.3 1.0 C A:THR293 4.5 17.0 1.0 C A:GLY75 4.5 27.9 1.0 CA A:THR293 4.5 19.4 1.0 N A:GLY292 4.6 16.7 1.0 N A:THR294 4.6 10.9 1.0 O A:GLN74 4.7 22.3 1.0 CD2 A:LEU92 4.7 21.4 1.0 N A:TYR76 4.8 12.1 1.0 C12 A:Z811 4.8 18.6 1.0 O A:THR293 4.9 16.0 1.0

Fluorine binding site 2 out of 2 in the BACE1 in Complex with the Aminohydantoin Compound 4G


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BACE1 in Complex with the Aminohydantoin Compound 4G within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:33.0 occ:1.00 F2 A:Z811 0.0 33.0 1.0 C17 A:Z811 1.3 23.7 1.0 C5 A:Z811 2.4 22.5 1.0 C13 A:Z811 2.4 13.3 1.0 C12 A:Z811 2.8 18.6 1.0 C2 A:Z811 3.0 18.6 1.0 O A:HOH548 3.2 26.8 1.0 CD1 A:ILE172 3.3 26.9 1.0 C4 A:Z811 3.6 15.5 1.0 C9 A:Z811 3.7 11.5 1.0 C8 A:Z811 3.9 16.4 1.0 O A:HOH584 4.1 42.1 1.0 C16 A:Z811 4.1 22.0 1.0 CG1 A:ILE172 4.1 28.8 1.0 C1 A:Z811 4.2 24.6 1.0 O A:HOH585 4.5 26.9 1.0 C14 A:Z811 4.9 21.3 1.0 C3 A:Z811 5.0 21.6 1.0

P.Zhou, Y.Li, Y.Fan, Z.Wang, R.Chopra, A.Olland, Y.Hu, R.L.Magolda, M.Pangalos, P.H.Reinhart, M.J.Turner, J.Bard, M.S.Malamas, A.J.Robichaud. Pyridinyl Aminohydantoins As Small Molecule BACE1 Inhibitors. Bioorg.Med.Chem.Lett. V. 20 2326 2010.
ISSN: ISSN 0960-894X
PubMed: 20202842
DOI: 10.1016/J.BMCL.2010.01.136