Fluorine in PDB 2p8h: 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: 2p8h 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 (°)	104.569, 127.291, 76.085, 90.00, 90.00, 90.00
R / Rfree (%)	24.2 / n/a

The binding sites of Fluorine atom in the Crystal Structure of Human Beta Secretase Complexed with Inhibitor (pdb code 2p8h). 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: 2p8h:

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:19.7 occ:1.00 F1 A:MY9386 0.0 19.7 1.0 C5 A:MY9386 1.3 16.8 1.0 C4 A:MY9386 2.4 17.6 1.0 C6 A:MY9386 2.4 17.4 1.0 CB A:ALA335 3.0 16.2 1.0 CE1 A:TYR14 3.1 20.1 1.0 O A:HOH499 3.5 25.7 1.0 CD1 A:TYR14 3.5 17.4 1.0 C1 A:MY9386 3.7 17.2 1.0 C3 A:MY9386 3.7 15.7 1.0 O A:HOH429 3.7 20.5 1.0 OE1 A:GLU339 3.7 21.0 1.0 NH2 A:ARG307 4.1 24.6 1.0 C2 A:MY9386 4.1 17.8 1.0 CZ A:TYR14 4.3 19.4 1.0 NH1 A:ARG307 4.4 22.9 1.0 CA A:ALA335 4.5 17.5 1.0 CZ A:ARG307 4.5 25.4 1.0 OH A:TYR14 4.6 22.5 1.0 N A:GLY13 4.7 20.2 1.0 CA A:GLY13 4.8 19.1 1.0 CG A:TYR14 4.8 17.2 1.0 CD A:GLU339 4.8 20.5 1.0 O A:HOH418 4.9 16.2 1.0 CA A:THR232 4.9 15.3 1.0 O A:SER229 5.0 18.7 1.0

J.C.Barrow, K.E.Rittle, P.L.Ngo, H.G.Selnick, S.L.Graham, S.M.Pitzenberger, G.B.Mcgaughey, D.Colussi, M.T.Lai, Q.Huang, K.Tugusheva, A.S.Espeseth, A.J.Simon, S.K.Munshi, J.P.Vacca. Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-One Inhibitors of Bace-1. Chemmedchem V. 2 995 2007.
ISSN: ISSN 1860-7179
PubMed: 17458843
DOI: 10.1002/CMDC.200700038