Fluorine in PDB 4i0j: Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors

All present enzymatic activity of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors:
3.4.23.46;

The structure of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors, PDB code: 4i0j was solved by N.Yao, E.Brecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.00 / 1.99
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.228, 104.039, 99.063, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 29.5

The structure of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Fluorine atom in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors (pdb code 4i0j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors, PDB code: 4i0j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:40.0 occ:1.00 F33 A:842505 0.0 40.0 1.0 C29 A:842505 1.3 42.2 1.0 C28 A:842505 2.4 41.9 1.0 C30 A:842505 2.4 39.8 1.0 CZ2 A:TRP176 3.3 41.1 1.0 CD1 A:ILE171 3.4 49.3 1.0 C31 A:842505 3.6 41.8 1.0 C27 A:842505 3.7 40.4 1.0 CH2 A:TRP176 3.8 40.8 1.0 C32 A:842505 4.2 39.7 1.0 CD2 A:LEU91 4.4 37.1 1.0 CE2 A:TRP176 4.4 39.5 1.0 CG1 A:ILE171 4.4 51.4 1.0 O A:HOH710 4.7 44.1 1.0 F34 A:842505 4.7 41.0 1.0 CD1 A:LEU91 4.8 39.8 1.0 O A:GLN73 4.8 45.1 1.0 O A:GLY291 4.9 32.8 1.0 NE1 A:TRP176 4.9 41.4 1.0 O A:PHE169 4.9 45.5 1.0 C26 A:842505 4.9 38.4 1.0

Fluorine binding site 2 out of 2 in the Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:41.0 occ:1.00 F34 A:842505 0.0 41.0 1.0 C31 A:842505 1.3 41.8 1.0 C32 A:842505 2.3 39.7 1.0 C30 A:842505 2.4 39.8 1.0 CD1 A:PHE169 3.2 39.9 1.0 O A:HOH607 3.4 43.0 1.0 CA A:GLY135 3.6 42.9 1.0 C27 A:842505 3.6 40.4 1.0 C29 A:842505 3.6 42.2 1.0 CE1 A:PHE169 3.8 40.0 1.0 CD2 A:TYR132 3.8 32.9 1.0 C A:GLY135 4.0 43.6 1.0 N A:GLY135 4.0 43.8 1.0 CA A:PHE169 4.0 45.3 1.0 CB A:TYR132 4.0 37.8 1.0 C28 A:842505 4.1 41.9 1.0 CG A:TYR132 4.1 36.6 1.0 O A:GLY135 4.2 43.4 1.0 O A:LYS168 4.2 46.9 1.0 O A:PHE169 4.2 45.5 1.0 CG A:PHE169 4.3 41.6 1.0 O25 A:842505 4.5 37.6 1.0 CB A:PHE169 4.5 44.3 1.0 CE2 A:TYR132 4.6 31.0 1.0 C A:PHE169 4.6 45.5 1.0 N A:LYS136 4.6 43.3 1.0 F33 A:842505 4.7 40.0 1.0 C26 A:842505 4.9 38.4 1.0 N A:PHE169 5.0 45.7 1.0 C A:LYS168 5.0 46.2 1.0

K.Mondal, K.Regnstrom, W.Morishige, R.Barbour, P.Beroza, N.Yao, M.P.Bova. Spr and Structural Analysis Yield Insight Towards Mechanism of Inhibition of Bace Inhibitors To Be Published.