Bromine in PDB 6fgy: Crystal Structure of Human Bace-1 in Complex with Amino-1,4-Oxazine Compound 4

All present enzymatic activity of Crystal Structure of Human Bace-1 in Complex with Amino-1,4-Oxazine Compound 4:
3.4.23.46;

The structure of Crystal Structure of Human Bace-1 in Complex with Amino-1,4-Oxazine Compound 4, PDB code: 6fgy was solved by J.-M.Rondeau, E.Bourgier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.79 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.056, 76.738, 104.214, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the Crystal Structure of Human Bace-1 in Complex with Amino-1,4-Oxazine Compound 4 (pdb code 6fgy). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human Bace-1 in Complex with Amino-1,4-Oxazine Compound 4, PDB code: 6fgy:

Bromine binding site 1 out of 1 in the Crystal Structure of Human Bace-1 in Complex with Amino-1,4-Oxazine Compound 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Bace-1 in Complex with Amino-1,4-Oxazine Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:16.4 occ:0.40 BR1 A:D9W501 0.0 16.4 0.4 C2 A:D9W501 1.8 16.4 1.0 C9 A:D9W501 2.8 17.2 1.0 C3 A:D9W501 2.9 16.3 1.0 CB A:ALA383 3.5 18.8 1.0 O A:HOH754 3.6 39.9 1.0 OG1 A:THR280 3.7 18.6 1.0 N5 A:D9W501 4.1 16.2 1.0 C7 A:D9W501 4.1 15.1 1.0 CA A:THR280 4.2 13.0 1.0 CE1 A:TYR62 4.2 17.1 1.0 CA A:GLY61 4.2 18.4 1.0 N A:GLY61 4.2 21.8 1.0 CD1 A:TYR62 4.3 15.6 1.0 CB A:THR280 4.4 15.1 1.0 NH2 A:ARG355 4.6 40.0 1.0 N A:THR280 4.6 13.2 1.0 O A:SER277 4.6 12.0 1.0 C6 A:D9W501 4.6 16.1 1.0 O A:THR279 4.7 12.4 1.0 O A:HOH733 4.8 13.8 1.0 CA A:GLY59 4.8 36.2 1.0 C A:THR279 4.8 12.7 1.0 CG2 A:THR280 4.8 18.2 1.0 C A:GLY59 4.8 33.3 1.0 N A:GLN60 5.0 31.4 1.0 OE1 A:GLU387 5.0 26.3 1.0 N A:GLY59 5.0 39.4 1.0 CA A:ALA383 5.0 16.5 1.0

S.J.Veenstra, H.Rueeger, M.Voegtle, R.Lueoend, P.Holzer, K.Hurth, M.Tintelnot-Blomley, M.Frederiksen, J.M.Rondeau, L.Jacobson, M.Staufenbiel, U.Neumann, R.Machauer. Discovery of Amino-1,4-Oxazines As Potent Bace-1 Inhibitors. Bioorg. Med. Chem. Lett. V. 28 2195 2018.
ISSN: ESSN 1464-3405
PubMed: 29764741
DOI: 10.1016/J.BMCL.2018.05.003