Fluorine in PDB 1tqf: Crystal Structure of Human Beta Secretase Complexed with Inhibitor

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

The structure of Crystal Structure of Human Beta Secretase Complexed with Inhibitor, PDB code: 1tqf was solved by S.Munshi, Z.Chen, L.Kuo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.916, 128.181, 76.272, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Crystal Structure of Human Beta Secretase Complexed with Inhibitor (pdb code 1tqf). 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 Inhibitor, PDB code: 1tqf:

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


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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:16.2 occ:1.00 F1 A:32P401 0.0 16.2 1.0 C28 A:32P401 1.3 14.7 1.0 C27 A:32P401 2.4 13.4 1.0 C29 A:32P401 2.4 13.5 1.0 CB A:ALA335 3.1 14.7 1.0 CE1 A:TYR14 3.3 15.0 1.0 O A:HOH645 3.4 23.7 1.0 O A:HOH405 3.4 22.9 1.0 C26 A:32P401 3.6 13.9 1.0 C24 A:32P401 3.7 13.5 1.0 CD1 A:TYR14 3.8 14.4 1.0 NH1 A:ARG307 3.8 21.3 1.0 OE1 A:GLU339 3.8 15.9 1.0 C25 A:32P401 4.1 13.8 1.0 NH2 A:ARG307 4.2 16.8 1.0 CZ A:ARG307 4.3 20.4 1.0 CZ A:TYR14 4.4 15.9 1.0 N A:GLY13 4.5 18.0 1.0 CA A:ALA335 4.5 13.7 1.0 OH A:TYR14 4.7 17.9 1.0 CA A:THR232 4.7 13.2 1.0 CA A:GLY13 4.7 16.5 1.0 CG2 A:THR232 4.9 16.1 1.0 CD A:GLU339 4.9 14.6 1.0 OG1 A:THR232 5.0 17.5 1.0

C.A.Coburn, S.J.Stachel, Y.M.Li, D.M.Rush, T.G.Steele, E.Chen-Dodson, M.K.Holloway, M.Xu, Q.Huang, M.T.Lai, J.Dimuzio, M.C.Crouthamel, X.P.Shi, V.Sardana, Z.Chen, S.Munshi, L.Kuo, G.M.Makara, D.A.Annis, P.K.Tadikonda, H.M.Nash, J.P.Vacca, T.Wang. Identification of A Small Molecule Nonpeptide Active Site Beta-Secretase Inhibitor That Displays A Nontraditional Binding Mode For Aspartyl Proteases. J.Med.Chem. V. 47 6117 2004.
ISSN: ISSN 0022-2623
PubMed: 15566281
DOI: 10.1021/JM049388P