Fluorine in PDB 2hm1: Crystal Structure of Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2)

All present enzymatic activity of Crystal Structure of Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2):
3.4.23.46;

The structure of Crystal Structure of Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2), PDB code: 2hm1 was solved by T.E.Benson, D.B.Prince, A.G.Tomasselli, T.L.Emmons, D.J.Paddock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.990, 104.880, 50.060, 90.00, 94.99, 90.00
R / Rfree (%)	20.4 / 25.1

The binding sites of Fluorine atom in the Crystal Structure of Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2) (pdb code 2hm1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2), PDB code: 2hm1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2)


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 Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:29.0 occ:1.00 F19 A:LIQ801 0.0 29.0 1.0 C19 A:LIQ801 1.3 26.4 1.0 C20 A:LIQ801 2.4 25.1 1.0 C18 A:LIQ801 2.4 26.4 1.0 O A:GLN73 3.1 42.0 1.0 CD1 A:PHE108 3.3 29.4 1.0 CA A:PHE108 3.7 29.9 1.0 CA A:GLY74 3.8 36.6 1.0 O A:LYS107 3.8 31.8 1.0 C17 A:LIQ801 3.8 26.1 1.0 C15 A:LIQ801 3.8 25.1 1.0 C A:GLY74 4.0 34.6 1.0 CE1 A:PHE108 4.0 27.6 1.0 CD2 A:TYR71 4.0 24.4 1.0 C A:GLN73 4.1 41.3 1.0 O A:HOH1066 4.1 37.1 1.0 O A:HOH940 4.2 27.8 1.0 CG A:PHE108 4.2 29.3 1.0 O A:PHE108 4.2 29.4 1.0 CB A:PHE108 4.2 29.4 1.0 O A:GLY74 4.2 33.6 1.0 CG A:TYR71 4.3 26.3 1.0 CB A:TYR71 4.3 28.4 1.0 C16 A:LIQ801 4.3 25.1 1.0 C A:PHE108 4.5 29.0 1.0 N A:GLY74 4.5 39.2 1.0 C A:LYS107 4.6 31.9 1.0 N A:PHE108 4.6 30.2 1.0 N A:LYS75 4.6 32.8 1.0 O A:HOH948 4.7 35.5 1.0 O3 A:LIQ801 4.7 25.7 1.0 CE2 A:TYR71 4.7 24.4 1.0 F17 A:LIQ801 4.9 29.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2)


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 Human Beta-Secretase (Bace) in the Presence of An Inhibitor (2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:29.3 occ:1.00 F17 A:LIQ801 0.0 29.3 1.0 C17 A:LIQ801 1.3 26.1 1.0 C16 A:LIQ801 2.4 25.1 1.0 C18 A:LIQ801 2.4 26.4 1.0 CZ2 A:TRP115 3.0 20.4 1.0 CH2 A:TRP115 3.3 22.6 1.0 C3 A:LIQ801 3.3 32.7 1.0 CD1 A:ILE110 3.4 31.4 1.0 C1 A:LIQ801 3.5 34.2 1.0 C15 A:LIQ801 3.7 25.1 1.0 C19 A:LIQ801 3.8 26.4 1.0 O A:HOH948 3.9 35.5 1.0 C2 A:LIQ801 4.0 33.1 1.0 CD2 A:LEU30 4.0 18.1 1.0 O A:PHE108 4.1 29.4 1.0 CG1 A:ILE110 4.1 31.2 1.0 C1A A:LIQ801 4.2 36.8 1.0 CE2 A:TRP115 4.3 21.2 1.0 C20 A:LIQ801 4.3 25.1 1.0 O A:HOH940 4.5 27.8 1.0 CZ3 A:TRP115 4.7 21.9 1.0 C7 A:LIQ801 4.7 30.4 1.0 C9 A:LIQ801 4.7 27.8 1.0 F19 A:LIQ801 4.9 29.0 1.0 NE1 A:TRP115 4.9 21.7 1.0

J.N.Freskos, Y.M.Fobian, T.E.Benson, J.B.Moon, M.J.Bienkowski, D.L.Brown, T.L.Emmons, R.Heintz, A.Laborde, J.J.Mcdonald, B.V.Mischke, J.M.Molyneaux, P.B.Mullins, D.Bryan Prince, D.J.Paddock, A.G.Tomasselli, G.Winterrowd. Design of Potent Inhibitors of Human Beta-Secretase. Part 2. Bioorg.Med.Chem.Lett. V. 17 78 2007.
ISSN: ISSN 0960-894X
PubMed: 17049233
DOI: 10.1016/J.BMCL.2006.09.091