Fluorine in PDB 4d85: Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151

All present enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151:
3.4.23.46;

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151, PDB code: 4d85 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)	35.05 / 2.65
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.656, 102.656, 170.902, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151 also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151 (pdb code 4d85). 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-BVI151, PDB code: 4d85:
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-BVI151


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-BVI151 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:31.6 occ:1.00 F1 A:0GU401 0.0 31.6 1.0 C2 A:0GU401 1.4 31.1 1.0 F78 A:0GU401 2.2 29.9 1.0 C75 A:0GU401 2.4 29.2 1.0 C3 A:0GU401 2.4 29.1 1.0 O A:GLY222 2.8 33.8 1.0 O A:HOH593 3.0 60.5 1.0 C A:GLY222 3.5 32.5 1.0 OG1 A:THR224 3.5 39.2 1.0 C72 A:0GU401 3.7 29.1 1.0 C6 A:0GU401 3.8 28.3 1.0 CA A:THR223 3.9 34.2 1.0 N A:THR224 3.9 33.1 1.0 N A:THR223 3.9 33.1 1.0 C A:THR223 4.0 33.8 1.0 C9 A:0GU401 4.2 30.5 1.0 N A:GLY15 4.4 34.4 1.0 CA A:GLY15 4.4 31.8 1.0 CA A:GLY222 4.4 30.7 1.0 C17 A:0GU401 4.6 30.9 1.0 CA A:THR224 4.6 34.5 1.0 O A:THR223 4.6 33.0 1.0 CB A:THR224 4.6 34.4 1.0 C16 A:0GU401 4.8 30.0 1.0 O A:GLY13 4.8 42.3 1.0 C A:GLN14 4.8 37.8 1.0 O A:SER221 4.9 25.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151


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-BVI151 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.9 occ:1.00 F23 A:0GU401 0.0 36.9 1.0 C22 A:0GU401 1.3 34.1 1.0 C15 A:0GU401 2.4 31.6 1.0 C20 A:0GU401 2.4 33.2 1.0 N13 A:0GU401 2.9 30.7 1.0 CD1 A:PHE110 3.1 31.4 1.0 CA A:GLY76 3.4 40.9 1.0 N A:GLY76 3.5 44.2 1.0 C16 A:0GU401 3.7 30.0 1.0 C19 A:0GU401 3.7 32.6 1.0 CE1 A:PHE110 3.7 31.5 1.0 CA A:PHE110 3.8 34.9 1.0 C A:GLN75 3.9 47.5 1.0 O A:HOH524 3.9 24.4 1.0 CB A:GLN75 3.9 48.5 1.0 O A:LYS109 3.9 42.0 1.0 C A:GLY76 4.0 39.4 1.0 CD2 A:TYR73 4.0 35.6 1.0 O A:PHE110 4.0 32.8 1.0 CG A:PHE110 4.1 32.1 1.0 C17 A:0GU401 4.2 30.9 1.0 CB A:PHE110 4.3 33.3 1.0 C10 A:0GU401 4.3 31.0 1.0 O A:GLN75 4.4 50.5 1.0 CG A:TYR73 4.4 35.6 1.0 O A:GLY76 4.4 37.8 1.0 C A:PHE110 4.4 33.2 1.0 CB A:TYR73 4.4 38.3 1.0 N A:LYS77 4.5 38.6 1.0 CA A:GLN75 4.5 48.3 1.0 CE2 A:TYR73 4.7 33.6 1.0 C9 A:0GU401 4.8 30.5 1.0 C A:LYS109 4.8 42.6 1.0 N A:PHE110 4.8 38.2 1.0 C24 A:0GU401 5.0 30.1 1.0 CZ A:PHE110 5.0 30.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151


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-BVI151 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.9 occ:1.00 F78 A:0GU401 0.0 29.9 1.0 C2 A:0GU401 1.4 31.1 1.0 F1 A:0GU401 2.2 31.6 1.0 C75 A:0GU401 2.4 29.2 1.0 C3 A:0GU401 2.4 29.1 1.0 O A:GLY13 2.8 42.3 1.0 C72 A:0GU401 3.1 29.1 1.0 C6 A:0GU401 3.3 28.3 1.0 C A:GLY13 3.5 40.6 1.0 OG1 A:THR224 3.5 39.2 1.0 CA A:GLN14 3.7 39.4 1.0 N A:GLY15 3.8 34.4 1.0 C9 A:0GU401 3.8 30.5 1.0 C A:GLN14 3.8 37.8 1.0 N A:GLN14 3.9 39.0 1.0 O A:HOH593 4.4 60.5 1.0 O A:GLN14 4.4 36.9 1.0 CA A:GLY13 4.5 40.7 1.0 CA A:GLY15 4.5 31.8 1.0 O A:GLY222 4.8 33.8 1.0 CB A:THR224 4.9 34.4 1.0 C10 A:0GU401 4.9 31.0 1.0 C16 A:0GU401 5.0 30.0 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