Fluorine in PDB 2irz: 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: 2irz was solved by S.Munshi, 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 (°)	104.530, 127.780, 76.470, 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 2irz). 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: 2irz:

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:F386 b:18.1 occ:1.00 F1 A:I02386 0.0 18.1 1.0 C5 A:I02386 1.3 16.8 1.0 C4 A:I02386 2.4 16.7 1.0 C6 A:I02386 2.4 17.0 1.0 CB A:ALA335 3.0 18.3 1.0 CE1 A:TYR14 3.2 18.4 1.0 O A:HOH543 3.3 42.1 1.0 O A:HOH419 3.4 22.7 1.0 C3 A:I02386 3.7 15.7 1.0 CD1 A:TYR14 3.7 16.7 1.0 C1 A:I02386 3.7 15.5 1.0 OE1 A:GLU339 3.8 19.6 1.0 NH2 A:ARG307 3.8 29.9 1.0 C2 A:I02386 4.1 16.6 1.0 NH1 A:ARG307 4.2 28.4 1.0 CZ A:ARG307 4.3 30.9 1.0 CZ A:TYR14 4.3 18.7 1.0 N A:GLY13 4.5 19.1 1.0 CA A:ALA335 4.5 17.6 1.0 OH A:TYR14 4.7 20.6 1.0 CA A:GLY13 4.7 18.8 1.0 CA A:THR232 4.8 16.1 1.0 CD A:GLU339 4.9 20.8 1.0 O A:SER229 4.9 15.0 1.0

H.A.Rajapakse, P.G.Nantermet, H.G.Selnick, S.Munshi, G.B.Mcgaughey, S.R.Lindsley, M.B.Young, M.T.Lai, A.S.Espeseth, X.P.Shi, D.Colussi, B.Pietrak, M.C.Crouthamel, K.Tugusheva, Q.Huang, M.Xu, A.J.Simon, L.Kuo, D.J.Hazuda, S.Graham, J.P.Vacca. Discovery of Oxadiazoyl Tertiary Carbinamine Inhibitors of Beta-Secretase (Bace-1). J.Med.Chem. V. 49 7270 2006.
ISSN: ISSN 0022-2623
PubMed: 17149856
DOI: 10.1021/JM061046R