Fluorine in PDB 4ybi: Crystal Structure of Bace with Amino Thiazine Inhibitor LY2811376

All present enzymatic activity of Crystal Structure of Bace with Amino Thiazine Inhibitor LY2811376:
3.4.23.46;

The structure of Crystal Structure of Bace with Amino Thiazine Inhibitor LY2811376, PDB code: 4ybi 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)	23.30 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.768, 90.786, 131.753, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.3

The binding sites of Fluorine atom in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2811376 (pdb code 4ybi). 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 LY2811376, PDB code: 4ybi:
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 LY2811376


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 LY2811376 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:26.7 occ:1.00 F3 A:4B2401 0.0 26.7 1.0 C2 A:4B2401 1.3 25.4 1.0 C4 A:4B2401 2.3 24.6 1.0 C1 A:4B2401 2.3 24.4 1.0 C17 A:4B2401 2.8 26.5 1.0 C22 A:4B2401 3.0 29.8 1.0 O A:HOH656 3.1 36.0 1.0 CZ2 A:TRP115 3.3 24.9 1.0 O A:HOH724 3.4 43.4 1.0 CD1 A:ILE110 3.4 30.9 1.0 CH2 A:TRP115 3.4 26.3 1.0 C5 A:4B2401 3.5 23.9 1.0 C8 A:4B2401 3.6 22.4 1.0 O A:PHE108 3.6 26.0 1.0 CG1 A:ILE110 3.9 29.5 1.0 C18 A:4B2401 4.0 28.3 1.0 C7 A:4B2401 4.1 23.4 1.0 N21 A:4B2401 4.1 30.6 1.0 O A:HOH710 4.4 34.5 1.0 F6 A:4B2401 4.6 25.6 1.0 CE2 A:TRP115 4.6 25.7 1.0 O A:HOH849 4.7 52.0 1.0 CZ3 A:TRP115 4.8 24.1 1.0 C A:PHE108 4.8 26.7 1.0 C20 A:4B2401 4.9 29.7 1.0 N19 A:4B2401 4.9 29.4 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2811376


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 LY2811376 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:25.6 occ:1.00 F6 A:4B2401 0.0 25.6 1.0 C5 A:4B2401 1.3 23.9 1.0 C4 A:4B2401 2.3 24.6 1.0 C7 A:4B2401 2.3 23.4 1.0 C9 A:4B2401 2.8 24.0 1.0 C10 A:4B2401 2.8 24.9 1.0 C11 A:4B2401 3.1 23.1 1.0 CE2 A:TYR71 3.1 37.8 1.0 CE1 A:PHE108 3.3 27.7 1.0 CD1 A:PHE108 3.5 25.8 1.0 CZ A:TYR71 3.5 35.7 1.0 CD2 A:TYR71 3.5 36.7 1.0 C2 A:4B2401 3.6 25.4 1.0 C8 A:4B2401 3.6 22.4 1.0 OH A:TYR71 3.8 38.1 1.0 O A:HOH756 3.9 42.1 1.0 C12 A:4B2401 4.0 24.0 1.0 CD1 A:ILE118 4.1 17.6 0.5 C1 A:4B2401 4.1 24.4 1.0 CE1 A:TYR71 4.2 34.4 1.0 CG A:TYR71 4.2 36.0 1.0 N15 A:4B2401 4.3 22.5 1.0 CD1 A:TYR71 4.5 37.0 1.0 CZ A:PHE108 4.5 25.1 1.0 F3 A:4B2401 4.6 26.7 1.0 CG A:PHE108 4.8 26.4 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2811376


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 LY2811376 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:25.4 occ:1.00 F3 B:4B2401 0.0 25.4 1.0 C2 B:4B2401 1.3 25.5 1.0 C4 B:4B2401 2.4 24.4 1.0 C1 B:4B2401 2.4 24.0 1.0 C17 B:4B2401 2.8 26.5 1.0 C22 B:4B2401 3.0 28.1 1.0 O B:HOH616 3.0 27.6 1.0 O B:PHE108 3.4 22.7 1.0 CZ2 B:TRP115 3.4 22.6 1.0 CH2 B:TRP115 3.5 22.2 1.0 CD1 B:ILE110 3.5 27.9 1.0 C5 B:4B2401 3.6 24.8 1.0 C8 B:4B2401 3.6 22.8 1.0 CG1 B:ILE110 3.9 26.4 1.0 C18 B:4B2401 4.0 27.3 1.0 N21 B:4B2401 4.1 28.1 1.0 C7 B:4B2401 4.1 23.6 1.0 O B:HOH742 4.5 35.6 1.0 C B:PHE108 4.6 22.9 1.0 F6 B:4B2401 4.7 27.1 1.0 CE2 B:TRP115 4.7 22.6 1.0 CZ3 B:TRP115 4.8 22.1 1.0 C20 B:4B2401 4.9 27.4 1.0 CD1 B:LEU30 4.9 18.2 0.5 N19 B:4B2401 5.0 27.4 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Bace with Amino Thiazine Inhibitor LY2811376


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 LY2811376 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:27.1 occ:1.00 F6 B:4B2401 0.0 27.1 1.0 C5 B:4B2401 1.3 24.8 1.0 C7 B:4B2401 2.3 23.6 1.0 C4 B:4B2401 2.3 24.4 1.0 C10 B:4B2401 2.7 25.4 1.0 C9 B:4B2401 2.8 23.9 1.0 C11 B:4B2401 3.1 24.4 1.0 CE1 B:PHE108 3.2 22.7 1.0 CD1 B:PHE108 3.4 21.9 1.0 CE2 B:TYR71 3.4 54.5 1.0 CZ B:TYR71 3.6 52.5 1.0 C8 B:4B2401 3.6 22.8 1.0 C2 B:4B2401 3.6 25.5 1.0 OH B:TYR71 3.6 56.0 1.0 O B:HOH730 3.9 56.5 1.0 C12 B:4B2401 4.0 25.2 1.0 CD1 B:ILE118 4.0 15.8 0.5 CD2 B:TYR71 4.1 55.4 1.0 C1 B:4B2401 4.1 24.0 1.0 N15 B:4B2401 4.2 24.1 1.0 CE1 B:TYR71 4.4 51.8 1.0 CZ B:PHE108 4.4 20.9 1.0 CG B:PHE108 4.7 20.9 1.0 CD1 B:ILE118 4.7 18.0 0.5 F3 B:4B2401 4.7 25.4 1.0 CG B:TYR71 4.8 53.0 1.0 CD1 B:TYR71 5.0 52.3 1.0

P.C.May, R.A.Dean, S.L.Lowe, F.Martenyi, S.M.Sheehan, L.N.Boggs, S.A.Monk, B.M.Mathes, D.J.Mergott, B.M.Watson, S.L.Stout, D.E.Timm, E.Smith Labell, C.R.Gonzales, M.Nakano, S.S.Jhee, M.Yen, L.Ereshefsky, T.D.Lindstrom, D.O.Calligaro, P.J.Cocke, D.Greg Hall, S.Friedrich, M.Citron, J.E.Audia. Robust Central Reduction of Amyloid-Beta in Humans with An Orally Available, Non-Peptidic Beta-Secretase Inhibitor. J.Neurosci. V. 31 16507 2011.
ISSN: ESSN 1529-2401
PubMed: 22090477
DOI: 10.1523/JNEUROSCI.3647-11.2011