Fluorine in PDB 3vf3: Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711

All present enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711:
3.4.23.46;

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711, PDB code: 3vf3 was solved by J.M.Rondeau, E.Bourgier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.22 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.984, 74.653, 104.435, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711 (pdb code 3vf3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711, PDB code: 3vf3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711


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 Human Beta Secretase in Complex with Nvp-BQQ711 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.4 occ:1.00 F44 A:0GS401 0.0 28.4 1.0 C43 A:0GS401 1.4 28.3 1.0 F45 A:0GS401 2.2 32.0 1.0 C46 A:0GS401 2.3 30.4 1.0 C36 A:0GS401 2.4 26.7 1.0 C34 A:0GS401 2.7 24.7 1.0 O A:HOH529 3.3 15.7 1.0 CB A:SER35 3.6 10.8 1.0 CA A:SER35 3.7 9.4 1.0 C37 A:0GS401 3.7 24.6 1.0 O A:GLY34 3.8 12.5 1.0 O A:ILE126 3.8 13.4 1.0 CD1 A:ILE126 3.9 13.8 1.0 C33 A:0GS401 4.2 23.8 1.0 O A:HOH570 4.2 22.1 1.0 CG1 A:ILE126 4.3 13.2 1.0 CB A:ILE126 4.3 12.8 1.0 CE1 A:TYR185 4.6 13.7 1.0 N A:SER36 4.6 10.0 1.0 C A:GLY34 4.6 11.3 1.0 O A:HOH869 4.6 39.3 1.0 N A:SER35 4.6 10.5 1.0 C A:SER35 4.7 9.6 1.0 C A:ILE126 4.8 11.6 1.0 OH A:TYR185 4.9 22.1 1.0 C39 A:0GS401 4.9 24.4 1.0 OG A:SER35 5.0 12.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711


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 Human Beta Secretase in Complex with Nvp-BQQ711 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:32.0 occ:1.00 F45 A:0GS401 0.0 32.0 1.0 C43 A:0GS401 1.4 28.3 1.0 F44 A:0GS401 2.2 28.4 1.0 C46 A:0GS401 2.4 30.4 1.0 C36 A:0GS401 2.4 26.7 1.0 C37 A:0GS401 3.1 24.6 1.0 C34 A:0GS401 3.4 24.7 1.0 CG1 A:VAL69 3.7 20.5 1.0 O A:HOH529 3.8 15.7 1.0 CD1 A:TYR71 3.9 16.5 1.0 CE1 A:TYR71 4.0 15.4 1.0 O A:PRO70 4.1 19.6 1.0 CB A:SER35 4.3 10.8 1.0 C39 A:0GS401 4.4 24.4 1.0 O A:HOH570 4.4 22.1 1.0 C33 A:0GS401 4.7 23.8 1.0 O A:ILE126 4.7 13.4 1.0 CG A:TYR71 4.8 17.8 1.0 C A:PRO70 4.8 19.1 1.0 CZ A:TYR71 4.9 15.8 1.0 CA A:TYR71 5.0 18.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:24.0 occ:1.00 F52 A:0GS401 0.0 24.0 1.0 C4 A:0GS401 1.3 20.5 1.0 C5 A:0GS401 2.4 20.6 1.0 C3 A:0GS401 2.4 21.4 1.0 N53 A:0GS401 2.7 21.2 1.0 CD1 A:PHE108 3.1 15.7 1.0 O A:GLN73 3.4 24.6 1.0 CA A:PHE108 3.6 18.5 1.0 C7 A:0GS401 3.7 19.0 1.0 O A:PHE108 3.7 19.2 1.0 C2 A:0GS401 3.7 19.9 1.0 CE1 A:PHE108 3.7 16.8 1.0 O A:HOH619 3.8 24.4 1.0 O A:HOH666 3.9 27.4 1.0 CA A:GLY74 3.9 21.5 1.0 CG A:PHE108 4.0 17.0 1.0 O A:LYS107 4.0 21.7 1.0 C A:PHE108 4.1 18.5 1.0 C8 A:0GS401 4.1 19.5 1.0 CB A:PHE108 4.2 17.2 1.0 CD2 A:TYR71 4.2 17.9 1.0 C A:GLN73 4.4 25.0 1.0 C A:GLY74 4.4 21.2 1.0 N A:GLY74 4.6 24.6 1.0 CE2 A:TYR71 4.6 15.6 1.0 N A:PHE108 4.6 20.0 1.0 O A:HOH696 4.7 29.8 1.0 C A:LYS107 4.7 22.2 1.0 CG A:TYR71 4.7 17.8 1.0 O A:GLY74 4.8 20.8 1.0 C10 A:0GS401 4.9 18.0 1.0 CZ A:PHE108 4.9 16.6 1.0 CB A:TYR71 4.9 17.5 1.0 N A:LYS75 5.0 19.4 1.0

H.Rueeger, R.Lueoend, O.Rogel, J.M.Rondeau, H.Mobitz, R.Machauer, L.Jacobson, M.Staufenbiel, S.Desrayaud, U.Neumann. Discovery of Cyclic Sulfone Hydroxyethylamines As Potent and Selective Beta-Site App-Cleaving Enzyme 1 (BACE1) Inhibitors: Structure Based Design and in Vivo Reduction of Amyloid Beta-Peptides J.Med.Chem. V. 55 3364 2012.
ISSN: ISSN 0022-2623
PubMed: 22380629
DOI: 10.1021/JM300069Y