Fluorine in PDB 4x2l: Crystal Structure of Human Bace-1 Bound to Compound 6

All present enzymatic activity of Crystal Structure of Human Bace-1 Bound to Compound 6:
3.4.23.46;

The structure of Crystal Structure of Human Bace-1 Bound to Compound 6, PDB code: 4x2l was solved by F.F.Vajdos, K.Parris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.57 / 2.55
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.420, 103.420, 168.330, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 23.9

The structure of Crystal Structure of Human Bace-1 Bound to Compound 6 also contains other interesting chemical elements:

Iodine	(I)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Bace-1 Bound to Compound 6 (pdb code 4x2l). 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 Bace-1 Bound to Compound 6, PDB code: 4x2l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Bace-1 Bound to Compound 6


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 Bace-1 Bound to Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.9 occ:1.00 F1 A:3WP401 0.0 43.9 1.0 C11 A:3WP401 1.3 41.7 1.0 C10 A:3WP401 2.3 41.5 1.0 H4 A:3WP401 2.4 42.2 1.0 C6 A:3WP401 2.4 39.1 1.0 H2 A:3WP401 2.5 34.8 1.0 H12 A:3WP401 2.6 41.6 1.0 C2 A:3WP401 2.9 40.0 1.0 C3 A:3WP401 3.1 42.2 1.0 C1 A:3WP401 3.1 34.7 1.0 CE2 A:TYR71 3.2 56.6 1.0 CZ A:TYR71 3.4 64.7 1.0 CE1 A:PHE108 3.5 29.9 1.0 O A:HOH572 3.5 49.9 1.0 CD1 A:PHE108 3.6 30.0 1.0 CD2 A:TYR71 3.6 55.1 1.0 C9 A:3WP401 3.6 41.1 1.0 C7 A:3WP401 3.6 35.7 1.0 H1 A:3WP401 3.7 34.2 1.0 H6 A:3WP401 3.7 46.5 1.0 OH A:TYR71 3.8 65.5 1.0 H5 A:3WP401 3.9 42.5 1.0 C4 A:3WP401 3.9 46.2 1.0 H3 A:3WP401 4.0 34.7 1.0 CE1 A:TYR71 4.0 55.4 1.0 C8 A:3WP401 4.1 38.1 1.0 CG A:TYR71 4.2 53.8 1.0 CD1 A:TYR71 4.4 55.4 1.0 N1 A:3WP401 4.4 43.6 1.0 H7 A:3WP401 4.4 47.1 1.0 H10 A:3WP401 4.6 35.5 1.0 F2 A:3WP401 4.7 41.6 1.0 CZ A:PHE108 4.7 29.1 1.0 CD1 A:ILE118 4.8 45.6 1.0 CG A:PHE108 4.9 27.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Bace-1 Bound to Compound 6


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 Bace-1 Bound to Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:41.6 occ:1.00 F2 A:3WP401 0.0 41.6 1.0 C9 A:3WP401 1.4 41.1 1.0 C10 A:3WP401 2.4 41.5 1.0 C8 A:3WP401 2.4 38.1 1.0 H12 A:3WP401 2.6 41.6 1.0 H11 A:3WP401 2.6 38.4 1.0 O A:HOH507 3.0 45.6 1.0 C1 A:DMS410 3.2 85.6 1.0 CZ2 A:TRP115 3.4 24.4 1.0 CH2 A:TRP115 3.6 23.5 1.0 C11 A:3WP401 3.7 41.7 1.0 C7 A:3WP401 3.7 35.7 1.0 O A:PHE108 4.1 31.6 1.0 C2 A:DMS410 4.2 87.3 1.0 C6 A:3WP401 4.2 39.1 1.0 CD1 A:ILE110 4.3 25.9 1.0 H10 A:3WP401 4.5 35.5 1.0 S A:DMS410 4.5 86.6 1.0 CD2 A:LEU30 4.6 31.1 1.0 CE2 A:TRP115 4.6 25.1 1.0 F1 A:3WP401 4.7 43.9 1.0 CG1 A:ILE110 4.8 34.0 1.0 CZ3 A:TRP115 4.9 22.6 1.0 CD1 A:LEU30 4.9 30.5 1.0

C.R.Butler, M.A.Brodney, E.M.Beck, G.Barreiro, C.E.Nolan, F.Pan, F.F.Vajdos, K.Parris, A.H.Varghese, C.J.Helal, R.Lira, S.D.Doran, D.Riddell, L.M.Buzon, J.K.Dutra, L.A.Martinez-Alsina, K.Ogilvie, J.C.Murray, J.M.Young, K.Atchison, A.Robshaw, C.Gonzales, J.Wang, Y.Zhang, B.T.O'neill. Discovery of A Series of Efficient, Centrally Efficacious BACE1 Inhibitors Through Structure-Based Drug Design. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25695670
DOI: 10.1021/JM501833T