Fluorine in PDB 2qmg: Structure of Bace Bound to SCH745966

All present enzymatic activity of Structure of Bace Bound to SCH745966:
3.4.23.46;

The structure of Structure of Bace Bound to SCH745966, PDB code: 2qmg was solved by C.O.Strickland, U.Iserloh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.549, 89.288, 130.754, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.2

The binding sites of Fluorine atom in the Structure of Bace Bound to SCH745966 (pdb code 2qmg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Bace Bound to SCH745966, PDB code: 2qmg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Bace Bound to SCH745966


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Bace Bound to SCH745966 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:17.6 occ:1.00 F2 A:SC61 0.0 17.6 1.0 C22 A:SC61 1.3 15.1 1.0 C21 A:SC61 2.4 11.5 1.0 C23 A:SC61 2.4 15.8 1.0 CZ2 A:TRP176 3.5 16.2 1.0 CD2 A:LEU91 3.6 19.5 1.0 C8 A:SC61 3.6 17.9 1.0 C24 A:SC61 3.6 17.9 1.0 C19 A:SC61 3.7 13.7 1.0 CH2 A:TRP176 3.9 17.3 1.0 C12 A:SC61 3.9 15.9 1.0 C9 A:SC61 4.1 18.7 1.0 CD1 A:ILE171 4.1 24.9 1.0 C25 A:SC61 4.1 12.0 1.0 C10 A:SC61 4.3 19.3 1.0 O A:HOH906 4.4 20.1 1.0 N1 A:SC61 4.4 18.0 1.0 C11 A:SC61 4.5 18.3 1.0 O5 A:SC61 4.5 20.3 1.0 CE2 A:TRP176 4.6 19.2 1.0 C37 A:SC61 4.6 17.6 1.0 O A:GLY291 4.7 12.5 1.0 F1 A:SC61 4.7 19.6 1.0 CD1 A:LEU91 4.7 17.0 1.0 O A:GLN73 4.8 18.6 1.0 CG A:LEU91 4.8 18.8 1.0 O A:PHE169 4.9 16.4 1.0 C17 A:SC61 4.9 12.1 1.0 CG1 A:ILE171 5.0 23.6 1.0 O A:HOH924 5.0 21.6 1.0

Fluorine binding site 2 out of 4 in the Structure of Bace Bound to SCH745966


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Bace Bound to SCH745966 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:19.6 occ:1.00 F1 A:SC61 0.0 19.6 1.0 C24 A:SC61 1.3 17.9 1.0 C23 A:SC61 2.4 15.8 1.0 C25 A:SC61 2.4 12.0 1.0 O A:GLN134 2.8 29.5 1.0 CD1 A:PHE169 3.2 16.7 1.0 O A:HOH924 3.3 21.6 1.0 CA A:GLY135 3.4 19.3 1.0 C22 A:SC61 3.6 15.1 1.0 C19 A:SC61 3.7 13.7 1.0 C A:GLN134 3.8 24.9 1.0 CE1 A:PHE169 3.8 15.7 1.0 CD2 A:TYR132 3.8 14.1 1.0 C A:GLY135 3.9 18.2 1.0 CA A:PHE169 3.9 17.0 1.0 O A:LYS168 4.0 19.6 1.0 N A:GLY135 4.1 20.1 1.0 O A:HOH906 4.1 20.1 1.0 CG A:PHE169 4.1 16.4 1.0 C21 A:SC61 4.1 11.5 1.0 O A:GLY135 4.2 16.8 1.0 CB A:PHE169 4.3 16.5 1.0 CG A:TYR132 4.4 12.8 1.0 O A:PHE169 4.4 16.4 1.0 CB A:TYR132 4.4 13.1 1.0 N A:LYS136 4.4 18.4 1.0 CE2 A:TYR132 4.5 14.5 1.0 C A:PHE169 4.6 17.1 1.0 F2 A:SC61 4.7 17.6 1.0 C A:LYS168 4.8 22.6 1.0 N A:PHE169 4.8 21.9 1.0 C17 A:SC61 4.9 12.1 1.0

Fluorine binding site 3 out of 4 in the Structure of Bace Bound to SCH745966


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Bace Bound to SCH745966 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:14.7 occ:1.00 F2 B:SC61 0.0 14.7 1.0 C22 B:SC61 1.3 14.6 1.0 C21 B:SC61 2.4 9.7 1.0 C23 B:SC61 2.4 14.3 1.0 CZ2 B:TRP176 3.5 17.6 1.0 C8 B:SC61 3.6 16.9 1.0 C24 B:SC61 3.6 17.5 1.0 C19 B:SC61 3.7 10.2 1.0 CD2 B:LEU91 3.7 14.6 1.0 CH2 B:TRP176 3.9 16.8 1.0 C12 B:SC61 3.9 18.4 1.0 CD1 B:ILE171 3.9 19.2 1.0 C9 B:SC61 4.0 18.1 1.0 C25 B:SC61 4.1 11.2 1.0 C10 B:SC61 4.3 18.2 1.0 O B:HOH865 4.4 22.1 1.0 N1 B:SC61 4.4 16.8 1.0 C11 B:SC61 4.5 19.2 1.0 O5 B:SC61 4.6 20.7 1.0 CE2 B:TRP176 4.6 18.5 1.0 O B:PHE169 4.7 17.2 1.0 C37 B:SC61 4.7 20.6 1.0 F1 B:SC61 4.7 20.1 1.0 O B:GLY291 4.7 11.6 1.0 CG1 B:ILE171 4.8 23.1 1.0 C17 B:SC61 4.9 10.3 1.0 O B:GLN73 4.9 22.8 1.0 CG B:LEU91 5.0 13.8 1.0 CD1 B:LEU91 5.0 8.9 1.0

Fluorine binding site 4 out of 4 in the Structure of Bace Bound to SCH745966


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Bace Bound to SCH745966 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:20.1 occ:1.00 F1 B:SC61 0.0 20.1 1.0 C24 B:SC61 1.3 17.5 1.0 C23 B:SC61 2.4 14.3 1.0 C25 B:SC61 2.4 11.2 1.0 O B:GLN134 2.7 29.6 1.0 CD1 B:PHE169 3.3 14.9 1.0 O B:HOH862 3.3 21.6 1.0 CA B:GLY135 3.4 21.1 1.0 C22 B:SC61 3.6 14.6 1.0 C19 B:SC61 3.7 10.2 1.0 C B:GLN134 3.7 24.5 1.0 C B:GLY135 3.8 17.8 1.0 CD2 B:TYR132 3.8 13.4 1.0 CA B:PHE169 3.9 16.2 1.0 CE1 B:PHE169 4.0 15.3 1.0 O B:LYS168 4.0 18.6 1.0 N B:GLY135 4.0 21.7 1.0 O B:GLY135 4.1 14.2 1.0 C21 B:SC61 4.2 9.7 1.0 O B:HOH865 4.2 22.1 1.0 CG B:PHE169 4.2 14.2 1.0 CG B:TYR132 4.3 13.1 1.0 CB B:PHE169 4.3 14.4 1.0 O B:PHE169 4.4 17.2 1.0 CB B:TYR132 4.4 10.7 1.0 N B:LYS136 4.4 16.3 1.0 CE2 B:TYR132 4.5 13.9 1.0 C B:PHE169 4.6 16.9 1.0 F2 B:SC61 4.7 14.7 1.0 C B:LYS168 4.8 19.1 1.0 N B:PHE169 4.8 16.8 1.0 C17 B:SC61 4.9 10.3 1.0

U.Iserloh, J.Pan, A.W.Stamford, M.E.Kennedy, Q.Zhang, L.Zhang, E.M.Parker, N.A.Mchugh, L.Favreau, C.Strickland, J.Voigt. Discovery of An Orally Efficaceous 4-Phenoxypyrrolidine-Based Bace-1 Inhibitor. Bioorg.Med.Chem.Lett. V. 18 418 2008.
ISSN: ISSN 0960-894X
PubMed: 17980584
DOI: 10.1016/J.BMCL.2007.10.053