Bromine in PDB 7b1e: BACE1 in Complex with Compound 3 (Nb-641)

All present enzymatic activity of BACE1 in Complex with Compound 3 (Nb-641):
3.4.23.46;

The structure of BACE1 in Complex with Compound 3 (Nb-641), PDB code: 7b1e was solved by J.M.Rondeau, E.Wirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.82 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.686, 73.575, 103.983, 90, 90, 90
R / Rfree (%)	18.9 / 21.1

The binding sites of Bromine atom in the BACE1 in Complex with Compound 3 (Nb-641) (pdb code 7b1e). 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 BACE1 in Complex with Compound 3 (Nb-641), PDB code: 7b1e:

Bromine binding site 1 out of 1 in the BACE1 in Complex with Compound 3 (Nb-641)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of BACE1 in Complex with Compound 3 (Nb-641) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:24.9 occ:0.50 BR1 A:SKW501 0.0 24.9 0.5 C2 A:SKW501 1.8 22.9 1.0 C9 A:SKW501 2.8 23.0 1.0 C3 A:SKW501 2.8 22.0 1.0 CB A:ALA335 3.4 15.3 1.0 O A:HOH637 3.5 42.2 1.0 OG1 A:THR232 3.6 19.0 1.0 CA A:GLY13 4.0 21.5 1.0 N A:GLY13 4.0 24.7 1.0 N5 A:SKW501 4.1 20.5 1.0 CA A:THR232 4.1 13.9 1.0 CE1 A:TYR14 4.1 17.9 1.0 C7 A:SKW501 4.1 21.3 1.0 CD1 A:TYR14 4.2 16.5 1.0 O A:HOH868 4.2 44.7 1.0 CB A:THR232 4.4 16.5 1.0 N A:THR232 4.6 14.9 1.0 O A:SER229 4.6 14.3 1.0 C6 A:SKW501 4.6 21.5 1.0 O A:HOH795 4.7 46.4 1.0 CA A:GLY11 4.7 39.1 1.0 CG2 A:THR232 4.7 17.8 1.0 O A:THR231 4.7 15.9 1.0 O A:HOH790 4.8 16.3 1.0 N A:GLN12 4.8 35.4 1.0 C A:GLY11 4.8 37.0 1.0 C A:THR231 4.8 15.5 1.0 N A:GLY11 4.8 42.2 1.0 C A:GLY13 4.9 21.5 1.0 N A:TYR14 4.9 17.2 1.0 CA A:ALA335 4.9 15.3 1.0

H.Rueeger, R.Lueoend, R.Machauer, S.J.Veenstra, P.Holzer, K.Hurth, M.Voegtle, M.Frederiksen, J.M.Rondeau, M.Tintelnot-Blomley, L.H.Jacobson, M.Staufenbiel, G.Laue, U.Neumann. Synthesis of the Potent, Selective, and Efficacious Beta-Secretase (BACE1) Inhibitor Nb-360. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33844524
DOI: 10.1021/ACS.JMEDCHEM.0C02143