Fluorine in PDB 3ivh: Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents

All present enzymatic activity of Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents:
3.4.23.46;

The structure of Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents, PDB code: 3ivh was solved by H.Pan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.924, 105.181, 51.029, 90.00, 95.25, 90.00
R / Rfree (%)	20.6 / 24.9

The binding sites of Fluorine atom in the Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents (pdb code 3ivh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents, PDB code: 3ivh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:27.6 occ:1.00 F16 A:1LI1 0.0 27.6 1.0 C13 A:1LI1 1.3 25.6 1.0 C12 A:1LI1 2.4 24.9 1.0 C14 A:1LI1 2.4 25.9 1.0 CD1 A:PHE169 3.1 20.1 1.0 O A:HOH11 3.3 28.7 1.0 C11 A:1LI1 3.6 24.9 1.0 C9 A:1LI1 3.6 24.6 1.0 CA A:GLY135 3.7 23.2 1.0 CE1 A:PHE169 3.7 19.2 1.0 CA A:PHE169 3.9 23.2 1.0 O A:HOH556 3.9 34.8 1.0 O A:HOH565 4.0 34.3 1.0 O A:PHE169 4.0 23.6 1.0 N A:GLY135 4.1 23.2 1.0 CD2 A:TYR132 4.1 16.1 1.0 C10 A:1LI1 4.1 23.5 1.0 CG A:PHE169 4.1 21.4 1.0 O A:LYS168 4.2 23.5 1.0 CB A:TYR132 4.2 18.8 1.0 C A:GLY135 4.2 23.1 1.0 CG A:TYR132 4.2 18.1 1.0 CB A:PHE169 4.3 23.2 1.0 C A:PHE169 4.4 23.4 1.0 O5 A:1LI1 4.5 25.5 1.0 O A:GLY135 4.6 22.4 1.0 F15 A:1LI1 4.7 26.9 1.0 CE2 A:TYR132 4.8 15.2 1.0 O A:HOH595 4.8 45.7 1.0 N A:LYS136 4.8 23.6 1.0 N A:PHE169 4.9 23.4 1.0 C8 A:1LI1 4.9 23.3 1.0 C4 A:1LI1 4.9 24.6 1.0 C A:LYS168 4.9 23.3 1.0

Fluorine binding site 2 out of 2 in the Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Design and Synthesis of Potent Bace-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:26.9 occ:1.00 F15 A:1LI1 0.0 26.9 1.0 C11 A:1LI1 1.3 24.9 1.0 C12 A:1LI1 2.4 24.9 1.0 C10 A:1LI1 2.4 23.5 1.0 CZ2 A:TRP176 3.4 16.2 1.0 O A:HOH491 3.5 32.8 1.0 CD1 A:LEU91 3.5 15.4 1.0 O A:HOH55 3.6 29.0 1.0 C13 A:1LI1 3.6 25.6 1.0 C9 A:1LI1 3.6 24.6 1.0 CD1 A:ILE171 3.7 28.1 1.0 O A:HOH566 3.8 48.8 1.0 CH2 A:TRP176 4.0 16.4 1.0 C14 A:1LI1 4.1 25.9 1.0 CE2 A:TRP176 4.3 17.3 1.0 O A:GLN73 4.6 17.0 1.0 O A:HOH556 4.6 34.8 1.0 NE1 A:TRP176 4.7 19.1 1.0 F16 A:1LI1 4.7 27.6 1.0 O A:GLY291 4.8 14.8 1.0 CG1 A:ILE171 4.8 27.7 1.0 C A:GLN73 4.8 16.7 1.0 CG A:LEU91 4.9 13.6 1.0 C8 A:1LI1 4.9 23.3 1.0

J.M.Sealy, A.P.Truong, L.Tso, G.D.Probst, J.Aquino, R.K.Hom, B.M.Jagodzinska, D.Dressen, D.W.Wone, L.Brogley, V.John, J.S.Tung, M.A.Pleiss, J.A.Tucker, A.W.Konradi, M.S.Dappen, G.Toth, H.Pan, L.Ruslim, J.Miller, M.P.Bova, S.Sinha, K.P.Quinn, J.M.Sauer. Design and Synthesis of Cell Potent Bace-1 Inhibitors: Structure-Activity Relationship of P1' Substituents. Bioorg.Med.Chem.Lett. V. 19 6386 2009.
ISSN: ISSN 0960-894X
PubMed: 19811916
DOI: 10.1016/J.BMCL.2009.09.061