Fluorine in PDB 4bfd: Crystal Structure of Bace-1 in Complex with Chemical Ligand

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with Chemical Ligand:
3.4.23.46;

The structure of Crystal Structure of Bace-1 in Complex with Chemical Ligand, PDB code: 4bfd was solved by D.W.Banner, J.Benz, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.90 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.008, 102.008, 171.040, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 23.5

The structure of Crystal Structure of Bace-1 in Complex with Chemical Ligand also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Bace-1 in Complex with Chemical Ligand (pdb code 4bfd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Bace-1 in Complex with Chemical Ligand, PDB code: 4bfd:

Fluorine binding site 1 out of 1 in the Crystal Structure of Bace-1 in Complex with Chemical Ligand


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-1 in Complex with Chemical Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1447 b:19.8 occ:1.00 F23 A:8T31447 0.0 19.8 1.0 C13 A:8T31447 1.3 21.0 1.0 C7 A:8T31447 2.4 20.2 1.0 C19 A:8T31447 2.4 20.2 1.0 C24 A:8T31447 2.8 18.2 1.0 C2 A:8T31447 2.8 20.7 1.0 C9 A:8T31447 3.0 19.9 1.0 CE1 A:PHE169 3.2 17.6 1.0 CE2 A:TYR132 3.3 34.1 1.0 CD1 A:PHE169 3.4 19.3 1.0 CD2 A:TYR132 3.5 34.9 1.0 OE1 A:GLN134 3.6 36.3 0.5 C14 A:8T31447 3.6 18.0 1.0 C22 A:8T31447 3.6 21.9 1.0 CZ A:TYR132 3.9 34.9 1.0 C15 A:8T31447 4.1 20.4 1.0 N1 A:8T31447 4.3 22.1 1.0 CG A:TYR132 4.3 35.6 1.0 CD1 A:ILE179 4.3 20.2 1.0 CD A:GLN134 4.3 38.2 0.5 C4 A:8T31447 4.3 22.4 1.0 OH A:TYR132 4.4 37.3 1.0 CZ A:PHE169 4.5 19.6 1.0 CE1 A:TYR132 4.5 35.1 1.0 NE2 A:GLN134 4.7 38.3 0.5 CD1 A:TYR132 4.7 35.2 1.0 CG A:PHE169 4.8 20.4 1.0 C6 A:8T31447 4.8 22.2 1.0

T.J.Woltering, W.Wostl, H.Hilpert, M.Rogers-Evans, E.Pinard, A.Mayweg, M.Gobel, D.W.Banner, J.Benz, M.Travagli, M.Pollastrini, G.Marconi, E.Gabellieri, W.Guba, H.Mauser, M.Andreini, H.Jacobsen, E.Power, R.Narquizian. BACE1 Inhibitors: A Head Group Scan on A Series of Amides. Bioorg.Med.Chem.Lett. V. 23 4239 2013.
ISSN: ISSN 0960-894X
PubMed: 23735744
DOI: 10.1016/J.BMCL.2013.05.003