Fluorine in PDB 3lnk: Structure of Bace Bound to SCH743813

All present enzymatic activity of Structure of Bace Bound to SCH743813:
3.4.23.46;

The structure of Structure of Bace Bound to SCH743813, PDB code: 3lnk was solved by P.Orth, J.Cumming, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.48 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.364, 89.370, 131.511, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.5

The binding sites of Fluorine atom in the Structure of Bace Bound to SCH743813 (pdb code 3lnk). 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 SCH743813, PDB code: 3lnk:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Bace Bound to SCH743813


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 SCH743813 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:16.3 occ:1.00 F1 A:74A1 0.0 16.3 1.0 C17 A:74A1 1.3 14.9 1.0 C16 A:74A1 2.3 13.1 1.0 C20 A:74A1 2.3 12.5 1.0 CZ2 A:TRP176 3.3 14.7 1.0 CD1 A:ILE171 3.5 17.5 1.0 C18 A:74A1 3.6 17.2 1.0 C11 A:74A1 3.6 14.6 1.0 CH2 A:TRP176 3.7 14.3 1.0 C25 A:74A1 3.7 16.4 1.0 C31 A:74A1 3.8 16.5 1.0 C29 A:74A1 3.8 16.9 1.0 CD2 A:LEU91 3.9 13.1 1.0 C21 A:74A1 4.1 14.3 1.0 O A:HOH985 4.3 18.8 1.0 N4 A:74A1 4.4 14.2 1.0 CG1 A:ILE171 4.4 14.9 1.0 O A:PHE169 4.4 14.6 1.0 C30 A:74A1 4.5 18.2 1.0 CE2 A:TRP176 4.5 15.1 1.0 C24 A:74A1 4.6 16.2 1.0 F2 A:74A1 4.6 21.1 1.0 O A:GLY291 4.8 10.6 1.0 C12 A:74A1 4.9 12.1 1.0 O A:GLN73 4.9 13.4 1.0 CZ3 A:TRP176 5.0 13.4 1.0

Fluorine binding site 2 out of 4 in the Structure of Bace Bound to SCH743813


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 SCH743813 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:21.1 occ:1.00 F2 A:74A1 0.0 21.1 1.0 C18 A:74A1 1.3 17.2 1.0 C21 A:74A1 2.4 14.3 1.0 C16 A:74A1 2.4 13.1 1.0 CD1 A:PHE169 3.3 16.6 1.0 C17 A:74A1 3.6 14.9 1.0 CA A:GLY135 3.6 29.2 1.0 C11 A:74A1 3.7 14.6 1.0 CD2 A:TYR132 3.7 27.7 1.0 O A:HOH1078 3.8 29.3 1.0 O A:LYS168 3.9 18.2 1.0 CA A:PHE169 3.9 13.7 1.0 O A:HOH985 4.0 18.8 1.0 N A:GLY135 4.0 30.5 1.0 CE1 A:PHE169 4.0 17.1 1.0 O A:HOH1079 4.1 35.7 1.0 C A:GLY135 4.1 29.0 1.0 C20 A:74A1 4.2 12.5 1.0 CG A:TYR132 4.2 26.9 1.0 CG A:PHE169 4.3 13.8 1.0 CE2 A:TYR132 4.3 28.5 1.0 CB A:TYR132 4.3 27.1 1.0 CB A:PHE169 4.4 14.1 1.0 O A:GLY135 4.4 28.0 1.0 O A:PHE169 4.4 14.6 1.0 O A:HOH1081 4.5 44.5 1.0 F1 A:74A1 4.6 16.3 1.0 C A:PHE169 4.7 16.0 1.0 C A:LYS168 4.8 20.0 1.0 N A:PHE169 4.8 15.6 1.0 N A:LYS136 4.8 22.1 1.0 O3 A:74A1 4.9 15.9 1.0 C12 A:74A1 4.9 12.1 1.0

Fluorine binding site 3 out of 4 in the Structure of Bace Bound to SCH743813


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 SCH743813 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:14.7 occ:1.00 F1 B:74A2 0.0 14.7 1.0 C17 B:74A2 1.3 13.5 1.0 C20 B:74A2 2.3 12.4 1.0 C16 B:74A2 2.4 12.8 1.0 CZ2 B:TRP176 3.3 14.2 1.0 CD1 B:ILE171 3.5 17.6 1.0 C29 B:74A2 3.6 15.5 1.0 CH2 B:TRP176 3.6 15.2 1.0 C11 B:74A2 3.6 12.8 1.0 C25 B:74A2 3.6 15.0 1.0 C18 B:74A2 3.7 15.4 1.0 C31 B:74A2 3.8 17.5 1.0 CD2 B:LEU91 3.9 15.8 1.0 C21 B:74A2 4.2 14.4 1.0 O B:HOH986 4.3 18.5 1.0 N4 B:74A2 4.4 14.4 1.0 CG1 B:ILE171 4.4 16.2 1.0 O B:PHE169 4.5 16.9 1.0 C30 B:74A2 4.5 18.3 1.0 CE2 B:TRP176 4.5 15.4 1.0 C24 B:74A2 4.5 13.4 1.0 F2 B:74A2 4.8 19.1 1.0 O B:GLY291 4.8 14.5 1.0 C12 B:74A2 4.9 11.3 1.0 O B:GLN73 5.0 16.3 1.0 CD1 B:LEU91 5.0 13.6 1.0 CZ3 B:TRP176 5.0 14.4 1.0

Fluorine binding site 4 out of 4 in the Structure of Bace Bound to SCH743813


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 SCH743813 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:19.1 occ:1.00 F2 B:74A2 0.0 19.1 1.0 C18 B:74A2 1.4 15.4 1.0 C16 B:74A2 2.4 12.8 1.0 C21 B:74A2 2.4 14.4 1.0 CA B:GLY135 3.3 28.1 1.0 O B:HOH994 3.4 30.0 1.0 CD1 B:PHE169 3.4 15.3 1.0 C17 B:74A2 3.7 13.5 1.0 CD2 B:TYR132 3.7 28.2 1.0 C11 B:74A2 3.7 12.8 1.0 N B:GLY135 3.7 29.2 1.0 O B:LYS168 3.9 19.1 1.0 C B:GLY135 3.9 28.1 1.0 O B:HOH986 4.0 18.5 1.0 CA B:PHE169 4.0 13.7 1.0 CE1 B:PHE169 4.1 15.6 1.0 O B:HOH995 4.2 36.6 1.0 O B:HOH1020 4.2 38.5 1.0 O B:GLY135 4.2 27.4 1.0 C20 B:74A2 4.2 12.4 1.0 CG B:TYR132 4.3 27.4 1.0 CE2 B:TYR132 4.3 28.5 1.0 CB B:TYR132 4.3 28.4 1.0 CG B:PHE169 4.4 13.8 1.0 O B:PHE169 4.4 16.9 1.0 CB B:PHE169 4.5 13.9 1.0 N B:LYS136 4.7 22.9 1.0 C B:LYS168 4.7 19.9 1.0 C B:PHE169 4.8 17.2 1.0 F1 B:74A2 4.8 14.7 1.0 N B:PHE169 4.9 15.7 1.0 O3 B:74A2 4.9 14.1 1.0 C12 B:74A2 5.0 11.3 1.0

J.Cumming, S.Babu, Y.Huang, C.Carrol, X.Chen, L.Favreau, W.Greenlee, T.Guo, M.Kennedy, R.Kuvelkar, T.Le, G.Li, N.Mchugh, P.Orth, L.Ozgur, E.Parker, K.Saionz, A.Stamford, C.Strickland, D.Tadesse, J.Voigt, L.Zhang, Q.Zhang. Piperazine Sulfonamide BACE1 Inhibitors: Design, Synthesis, and in Vivo Characterization. Bioorg.Med.Chem.Lett. V. 20 2837 2010.
ISSN: ISSN 0960-894X
PubMed: 20347593
DOI: 10.1016/J.BMCL.2010.03.050