Fluorine in PDB 3cib: Structure of Bace Bound to SCH727596

All present enzymatic activity of Structure of Bace Bound to SCH727596:
3.4.23.46;

The structure of Structure of Bace Bound to SCH727596, PDB code: 3cib was solved by C.Strickland, J.Cumming, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.677, 89.435, 131.446, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 21.6

The binding sites of Fluorine atom in the Structure of Bace Bound to SCH727596 (pdb code 3cib). 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 SCH727596, PDB code: 3cib:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Bace Bound to SCH727596


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 SCH727596 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:13.6 occ:1.00 F1 A:314501 0.0 13.6 1.0 C21 A:314501 1.3 13.8 1.0 C22 A:314501 2.4 13.0 1.0 C20 A:314501 2.4 8.8 1.0 CZ2 A:TRP176 3.4 12.1 1.0 CD1 A:ILE171 3.6 14.1 1.0 C9 A:314501 3.6 12.3 1.0 C23 A:314501 3.7 13.6 1.0 C13 A:314501 3.7 14.9 1.0 C19 A:314501 3.7 7.8 1.0 C12 A:314501 3.7 12.6 1.0 CH2 A:TRP176 3.8 13.6 1.0 CD2 A:LEU91 3.8 12.7 1.0 C24 A:314501 4.2 8.4 1.0 C10 A:314501 4.4 17.1 1.0 N1 A:314501 4.4 11.5 1.0 O A:HOH984 4.4 15.4 1.0 CG1 A:ILE171 4.5 13.7 1.0 CE2 A:TRP176 4.5 13.7 1.0 O A:PHE169 4.6 11.5 1.0 C8 A:314501 4.6 11.7 1.0 F2 A:314501 4.7 16.7 1.0 O A:GLY291 4.8 8.3 1.0 O A:GLN73 4.9 10.7 1.0 C18 A:314501 4.9 8.1 1.0

Fluorine binding site 2 out of 4 in the Structure of Bace Bound to SCH727596


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 SCH727596 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:16.7 occ:1.00 F2 A:314501 0.0 16.7 1.0 C23 A:314501 1.3 13.6 1.0 C22 A:314501 2.4 13.0 1.0 C24 A:314501 2.4 8.4 1.0 N A:GLY135 3.2 31.0 1.0 CD1 A:PHE169 3.3 12.8 1.0 CB A:GLN134 3.6 43.2 1.0 C21 A:314501 3.7 13.8 1.0 C19 A:314501 3.7 7.8 1.0 CG A:GLN134 3.7 49.5 1.0 CA A:GLY135 3.8 23.3 1.0 CA A:PHE169 3.9 10.6 1.0 O A:LYS168 3.9 14.9 1.0 CE1 A:PHE169 3.9 14.7 1.0 CD2 A:TYR132 4.1 14.7 1.0 O A:HOH984 4.1 15.4 1.0 C A:GLY135 4.1 15.8 1.0 C20 A:314501 4.2 8.8 1.0 CB A:TYR132 4.2 12.7 1.0 CG A:PHE169 4.2 12.0 1.0 CG A:TYR132 4.3 14.5 1.0 O A:GLY135 4.3 15.4 1.0 C A:GLN134 4.3 38.0 1.0 CB A:PHE169 4.3 11.2 1.0 O A:PHE169 4.4 11.5 1.0 CA A:GLN134 4.5 41.4 1.0 C A:PHE169 4.6 13.4 1.0 C A:LYS168 4.7 15.7 1.0 N A:PHE169 4.7 13.8 1.0 N A:LYS136 4.7 16.0 1.0 F1 A:314501 4.7 13.6 1.0 CE2 A:TYR132 4.8 16.3 1.0 C18 A:314501 4.9 8.1 1.0 N A:GLN134 5.0 38.9 1.0

Fluorine binding site 3 out of 4 in the Structure of Bace Bound to SCH727596


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 SCH727596 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:11.7 occ:1.00 F1 B:314501 0.0 11.7 1.0 C21 B:314501 1.3 10.9 1.0 C22 B:314501 2.4 11.2 1.0 C20 B:314501 2.4 8.8 1.0 CZ2 B:TRP176 3.4 10.6 1.0 C9 B:314501 3.5 12.0 1.0 CD1 B:ILE171 3.7 15.6 1.0 C23 B:314501 3.7 13.3 1.0 C19 B:314501 3.7 7.1 1.0 C12 B:314501 3.7 13.6 1.0 C13 B:314501 3.8 14.2 1.0 CH2 B:TRP176 3.8 11.6 1.0 CD2 B:LEU91 3.9 12.5 1.0 C24 B:314501 4.2 8.3 1.0 C10 B:314501 4.2 20.1 1.0 N1 B:314501 4.3 11.8 1.0 CG1 B:ILE171 4.4 14.3 1.0 O B:HOH925 4.4 16.6 1.0 O B:PHE169 4.5 13.5 1.0 C8 B:314501 4.6 11.3 1.0 CE2 B:TRP176 4.6 11.3 1.0 O B:GLY291 4.8 10.1 1.0 F2 B:314501 4.8 15.6 1.0 C18 B:314501 5.0 6.4 1.0 O B:GLN73 5.0 13.3 1.0

Fluorine binding site 4 out of 4 in the Structure of Bace Bound to SCH727596


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 SCH727596 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:15.6 occ:1.00 F2 B:314501 0.0 15.6 1.0 C23 B:314501 1.3 13.3 1.0 C22 B:314501 2.4 11.2 1.0 C24 B:314501 2.4 8.3 1.0 N B:GLY135 3.2 27.4 1.0 CD1 B:PHE169 3.3 10.8 1.0 CA B:GLY135 3.6 18.8 1.0 C21 B:314501 3.7 10.9 1.0 C19 B:314501 3.7 7.1 1.0 O B:LYS168 3.7 12.1 1.0 CA B:PHE169 3.8 12.3 1.0 CB B:GLN134 3.9 37.1 1.0 C B:GLY135 4.0 12.7 1.0 CE1 B:PHE169 4.0 12.4 1.0 CG B:GLN134 4.1 41.7 1.0 O B:HOH925 4.2 16.6 1.0 C20 B:314501 4.2 8.8 1.0 CG B:PHE169 4.2 10.8 1.0 CD2 B:TYR132 4.2 13.7 1.0 O B:GLY135 4.2 11.6 1.0 CB B:TYR132 4.2 9.2 1.0 O B:PHE169 4.3 13.5 1.0 C B:GLN134 4.3 32.9 1.0 CB B:PHE169 4.3 11.1 1.0 CG B:TYR132 4.3 11.1 1.0 C B:PHE169 4.5 13.9 1.0 CA B:GLN134 4.6 35.0 1.0 C B:LYS168 4.6 14.8 1.0 N B:LYS136 4.6 14.5 1.0 N B:PHE169 4.7 13.9 1.0 F1 B:314501 4.8 11.7 1.0 CE2 B:TYR132 4.9 12.8 1.0 N B:GLN134 4.9 30.4 1.0 C18 B:314501 5.0 6.4 1.0 O2 B:314501 5.0 9.8 1.0

J.N.Cumming, T.X.Le, S.Babu, C.Carroll, X.Chen, L.Favreau, P.Gaspari, T.Guo, D.W.Hobbs, Y.Huang, U.Iserloh, M.E.Kennedy, R.Kuvelkar, G.Li, J.Lowrie, N.A.Mchugh, L.Ozgur, J.Pan, E.M.Parker, K.Saionz, A.W.Stamford, C.Strickland, D.Tadesse, J.Voigt, L.Wang, Y.Wu, L.Zhang, Q.Zhang. Rational Design of Novel, Potent Piperazinone and Imidazolidinone BACE1 Inhibitors Bioorg.Med.Chem.Lett. V. 18 3236 2008.
ISSN: ISSN 0960-894X
PubMed: 18468890
DOI: 10.1016/J.BMCL.2008.04.050