Fluorine in PDB 4fm8: Crystal Structure of Bace with Compound 12A

All present enzymatic activity of Crystal Structure of Bace with Compound 12A:
3.4.23.46;

The structure of Crystal Structure of Bace with Compound 12A, PDB code: 4fm8 was solved by F.F.Vajdos, A.H.Varghese, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.59 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	74.719, 103.262, 98.619, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 25.2

The structure of Crystal Structure of Bace with Compound 12A also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Bace with Compound 12A (pdb code 4fm8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Bace with Compound 12A, PDB code: 4fm8:

Fluorine binding site 1 out of 1 in the Crystal Structure of Bace with Compound 12A


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 Bace with Compound 12A within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:33.4 occ:1.00 F1 A:0UQ501 0.0 33.4 1.0 C12 A:0UQ501 1.3 28.1 1.0 C13 A:0UQ501 2.3 25.9 1.0 C11 A:0UQ501 2.4 26.2 1.0 CA A:GLY74 3.2 29.4 1.0 C A:GLY74 3.2 30.7 1.0 CD1 A:PHE108 3.4 28.0 1.0 N A:GLY74 3.5 29.8 1.0 O A:GLY74 3.5 30.7 1.0 C8 A:0UQ501 3.6 27.3 1.0 C10 A:0UQ501 3.6 26.1 1.0 CD2 A:TYR71 3.7 23.2 1.0 N A:LYS75 3.7 28.1 1.0 O A:LYS107 4.0 33.2 1.0 CE1 A:PHE108 4.1 27.3 1.0 C9 A:0UQ501 4.1 28.0 1.0 C A:GLN73 4.1 33.7 1.0 CB A:TYR71 4.2 25.1 1.0 CG A:TYR71 4.3 23.5 1.0 CG A:PHE108 4.4 26.0 1.0 CA A:PHE108 4.4 24.6 1.0 CE2 A:TYR71 4.4 23.8 1.0 O A:GLN73 4.4 33.3 1.0 CB A:PHE108 4.5 24.7 1.0 CA A:LYS75 4.5 26.8 1.0 N2 A:0UQ501 4.6 30.3 1.0 C A:LYS107 4.8 33.1 1.0 C19 A:0UQ501 4.8 23.6 1.0 N A:PHE108 4.9 26.6 1.0 C20 A:0UQ501 5.0 21.8 1.0 CA A:GLN73 5.0 29.5 1.0 O A:ASP106 5.0 32.0 1.0

M.A.Brodney, G.Barreiro, K.Ogilvie, E.Hajos-Korcsok, J.Murray, F.Vajdos, C.Ambroise, C.Christoffersen, K.Fisher, L.Lanyon, J.Liu, C.E.Nolan, J.M.Withka, K.A.Borzilleri, I.Efremov, C.E.Oborski, A.Varghese, B.T.O'neill. Spirocyclic Sulfamides As Beta-Secretase 1 (Bace-1) Inhibitors For the Treatment of Alzheimer'S Disease: Utilization of Structure Based Drug Design, Watermap, and Cns Penetration Studies to Identify Centrally Efficacious Inhibitors. J.Med.Chem. V. 55 9224 2012.
ISSN: ISSN 0022-2623
PubMed: 22984865
DOI: 10.1021/JM3009426