Fluorine in PDB 4x7i: Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721

All present enzymatic activity of Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721:
3.4.23.46;

The structure of Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721, PDB code: 4x7i was solved by D.E.Timm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.99 / 1.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.432, 89.773, 130.663, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 20.8

The binding sites of Fluorine atom in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721 (pdb code 4x7i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721, PDB code: 4x7i:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721


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 Bace with Amino Thiazine Inhibitor LY2886721 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:12.8 occ:1.00 F1 A:3YS401 0.0 12.8 1.0 C15 A:3YS401 1.4 12.2 1.0 C16 A:3YS401 2.4 12.7 1.0 C14 A:3YS401 2.4 12.2 1.0 O A:SER10 2.8 12.9 1.0 CB A:ALA335 3.4 9.4 1.0 C A:SER10 3.6 12.2 1.0 OG1 A:THR232 3.6 10.6 1.0 N3 A:3YS401 3.6 12.4 1.0 C17 A:3YS401 3.6 12.3 1.0 CA A:SER10 3.7 11.3 1.0 CA A:GLY13 3.8 11.7 1.0 CA A:THR232 3.8 9.8 1.0 N A:GLY13 3.9 12.4 1.0 O A:THR231 4.0 10.2 1.0 N A:THR232 4.0 9.8 1.0 C13 A:3YS401 4.1 13.0 1.0 C A:THR231 4.1 10.1 1.0 O A:LYS9 4.1 11.9 1.0 O A:SER229 4.2 8.7 1.0 CB A:THR232 4.3 9.9 1.0 CB A:SER10 4.5 11.1 1.0 O A:HOH641 4.6 11.3 1.0 N A:GLY11 4.7 12.5 1.0 CA A:ALA335 4.8 9.6 1.0 N A:SER10 4.8 11.2 1.0 C A:GLY13 4.8 11.0 1.0 C A:GLN12 4.8 14.0 1.0 N A:GLN12 4.8 14.1 1.0 C A:LYS9 4.8 11.5 1.0 CG2 A:THR232 4.9 10.0 1.0 CD2 A:TYR14 4.9 10.2 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721


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 Bace with Amino Thiazine Inhibitor LY2886721 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:17.5 occ:1.00 F A:3YS401 0.0 17.5 1.0 C11 A:3YS401 1.4 16.0 1.0 C10 A:3YS401 2.3 16.5 1.0 C6 A:3YS401 2.4 15.1 1.0 C4 A:3YS401 2.9 15.9 1.0 C5 A:3YS401 2.9 14.9 1.0 CZ A:TYR71 3.1 25.0 1.0 C2 A:3YS401 3.1 15.8 1.0 CE1 A:TYR71 3.2 24.3 1.0 OH A:TYR71 3.2 25.0 1.0 CE1 A:PHE108 3.3 19.2 1.0 CD1 A:PHE108 3.5 19.3 1.0 C9 A:3YS401 3.6 15.7 1.0 C7 A:3YS401 3.6 13.8 1.0 CE2 A:TYR71 3.7 24.0 1.0 O A:3YS401 3.8 16.7 1.0 CD1 A:TYR71 3.9 25.0 1.0 CD1 A:ILE118 3.9 12.8 0.5 C3 A:3YS401 4.0 16.8 1.0 C8 A:3YS401 4.1 14.4 1.0 C1 A:3YS401 4.2 15.9 1.0 CD1 A:ILE118 4.3 10.5 0.5 CD1 A:TRP76 4.3 23.9 1.0 CD2 A:TYR71 4.3 25.4 1.0 N A:3YS401 4.3 14.3 1.0 CG A:TYR71 4.4 25.4 1.0 CZ A:PHE108 4.5 18.3 1.0 NE1 A:TRP76 4.6 23.7 1.0 O A:HOH817 4.7 31.0 1.0 CG A:PHE108 4.8 20.1 1.0 O A:HOH900 4.8 19.6 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721


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 Bace with Amino Thiazine Inhibitor LY2886721 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:13.2 occ:1.00 F1 B:3YS401 0.0 13.2 1.0 C15 B:3YS401 1.4 12.5 1.0 C14 B:3YS401 2.4 11.8 1.0 C16 B:3YS401 2.4 12.3 1.0 O B:SER10 2.8 13.1 1.0 CB B:ALA335 3.5 9.7 1.0 OG1 B:THR232 3.5 11.3 1.0 C B:SER10 3.5 12.4 1.0 N3 B:3YS401 3.6 11.5 1.0 C17 B:3YS401 3.6 12.6 1.0 CA B:THR232 3.7 10.0 1.0 CA B:GLY13 3.8 12.6 1.0 CA B:SER10 3.8 12.3 1.0 N B:GLY13 3.8 12.8 1.0 N B:THR232 4.0 10.0 1.0 O B:THR231 4.0 10.8 1.0 C13 B:3YS401 4.0 12.2 1.0 C B:THR231 4.1 10.9 1.0 O B:LYS9 4.1 13.4 1.0 CB B:THR232 4.2 10.3 1.0 O B:SER229 4.3 9.5 1.0 CB B:SER10 4.6 12.2 1.0 O B:HOH646 4.6 13.5 1.0 C B:GLN12 4.7 14.3 1.0 N B:GLY11 4.7 12.1 1.0 N B:GLN12 4.8 14.3 1.0 CG2 B:THR232 4.8 10.2 1.0 C B:GLY13 4.8 11.7 1.0 N B:SER10 4.8 12.4 1.0 CA B:ALA335 4.8 9.6 1.0 C B:LYS9 4.9 12.9 1.0 C B:GLY11 4.9 14.1 1.0 N B:THR231 5.0 10.3 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Bace with Amino Thiazine Inhibitor LY2886721 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:14.3 occ:1.00 F B:3YS401 0.0 14.3 1.0 C11 B:3YS401 1.4 13.3 1.0 C10 B:3YS401 2.3 13.2 1.0 C6 B:3YS401 2.4 13.0 1.0 C4 B:3YS401 2.9 13.0 1.0 C5 B:3YS401 2.9 12.9 1.0 C2 B:3YS401 3.1 13.3 1.0 CZ B:TYR71 3.2 18.2 1.0 OH B:TYR71 3.3 17.8 1.0 CE1 B:PHE108 3.3 14.1 1.0 CE1 B:TYR71 3.3 18.1 1.0 CD1 B:PHE108 3.3 14.2 1.0 C9 B:3YS401 3.6 13.4 1.0 C7 B:3YS401 3.6 12.4 1.0 CE2 B:TYR71 3.8 18.4 1.0 O B:3YS401 3.8 14.0 1.0 C3 B:3YS401 4.0 14.4 1.0 CD1 B:TYR71 4.1 19.1 1.0 CD1 B:ILE118 4.1 12.0 0.5 C8 B:3YS401 4.1 12.8 1.0 CD1 B:TRP76 4.1 15.0 1.0 CD1 B:ILE118 4.2 8.0 0.5 C1 B:3YS401 4.3 14.0 1.0 N B:3YS401 4.3 12.4 1.0 CZ B:PHE108 4.5 13.9 1.0 CD2 B:TYR71 4.5 18.9 1.0 CG B:PHE108 4.6 14.2 1.0 NE1 B:TRP76 4.6 14.6 1.0 CG B:TYR71 4.6 19.0 1.0 O B:HOH843 4.6 23.8 1.0 O B:HOH878 4.8 14.9 1.0

P.C.May, D.E.Timm. N/A N/A.