Fluorine in PDB 2qzl: Crystal Structure of Human Beta Secretase Complexed with Ixs

All present enzymatic activity of Crystal Structure of Human Beta Secretase Complexed with Ixs:
3.4.23.46;

The structure of Crystal Structure of Human Beta Secretase Complexed with Ixs, PDB code: 2qzl was solved by S.Munshi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.931, 128.152, 76.307, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 24.1

The binding sites of Fluorine atom in the Crystal Structure of Human Beta Secretase Complexed with Ixs (pdb code 2qzl). 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 Human Beta Secretase Complexed with Ixs, PDB code: 2qzl:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Beta Secretase Complexed with Ixs


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 Complexed with Ixs within 5.0Å range: probe atom residue distance (Å) B Occ A:F449 b:16.2 occ:1.00 F1 A:IXS449 0.0 16.2 1.0 C2 A:IXS449 1.3 16.6 1.0 C7 A:IXS449 2.4 15.9 1.0 C3 A:IXS449 2.4 16.5 1.0 CB A:ALA335 3.0 13.1 1.0 CE1 A:TYR14 3.2 16.5 1.0 O A:HOH486 3.5 17.2 1.0 CD1 A:TYR14 3.5 16.4 1.0 O A:HOH565 3.6 17.9 1.0 C4 A:IXS449 3.6 16.1 1.0 C6 A:IXS449 3.6 15.9 1.0 NH2 A:ARG307 3.8 26.3 1.0 OE1 A:GLU339 3.9 19.1 1.0 C5 A:IXS449 4.1 15.5 1.0 CZ A:TYR14 4.4 16.1 1.0 CA A:ALA335 4.5 13.3 1.0 CZ A:ARG307 4.5 27.2 1.0 CA A:GLY13 4.5 16.3 1.0 NH1 A:ARG307 4.6 28.1 1.0 N A:GLY13 4.6 17.3 1.0 OH A:TYR14 4.7 17.4 1.0 CA A:THR232 4.8 13.2 1.0 O A:GLY11 4.8 23.4 1.0 CG A:TYR14 4.9 15.4 1.0 CG2 A:THR232 4.9 13.2 1.0 CD A:GLU339 4.9 17.5 1.0 O A:SER229 5.0 12.9 1.0

C.A.Coburn, S.J.Stachel, K.G.Jones, T.G.Steele, D.M.Rush, J.Dimuzio, B.L.Pietrak, M.T.Lai, Q.Huang, J.Lineberger, L.Jin, S.Munshi, K.M.Holloway, A.Espeseth, A.Simon, D.Hazuda, S.L.Graham, J.P.Vacca. Bace-1 Inhibition By A Series of Psi[CH2NH] Reduced Amide Isosteres Bioorg.Med.Chem.Lett. V. 16 3635 2006.
ISSN: ISSN 0960-894X
PubMed: 16690314
DOI: 10.1016/J.BMCL.2006.04.076