Bromine in PDB 2ze1: X-Ray Structure of Bace-1 in Complex with Compound 6G

All present enzymatic activity of X-Ray Structure of Bace-1 in Complex with Compound 6G:
3.4.23.46;

The structure of X-Ray Structure of Bace-1 in Complex with Compound 6G, PDB code: 2ze1 was solved by R.Chopra, A.Olland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	73.026, 104.321, 50.465, 90.00, 94.57, 90.00
R / Rfree (%)	24.8 / 29

The binding sites of Bromine atom in the X-Ray Structure of Bace-1 in Complex with Compound 6G (pdb code 2ze1). 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 X-Ray Structure of Bace-1 in Complex with Compound 6G, PDB code: 2ze1:

Bromine binding site 1 out of 1 in the X-Ray Structure of Bace-1 in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Structure of Bace-1 in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:18.2 occ:1.00 BR A:4111 0.0 18.2 1.0 C25 A:4111 1.9 18.2 1.0 C26 A:4111 2.8 18.5 1.0 C24 A:4111 2.9 18.4 1.0 O A:SER291 3.3 17.9 1.0 CA A:GLY75 3.6 22.8 1.0 C A:THR293 3.8 17.2 1.0 O A:THR293 3.9 17.4 1.0 N A:THR294 3.9 17.4 1.0 CB A:ALA397 4.0 21.0 1.0 C A:GLY292 4.1 17.7 1.0 N A:THR293 4.1 17.5 1.0 CA A:THR294 4.1 17.4 1.0 C21 A:4111 4.1 18.8 1.0 N A:GLY75 4.1 23.9 1.0 C23 A:4111 4.2 18.7 1.0 OG1 A:THR294 4.2 18.3 1.0 C A:SER291 4.4 17.5 1.0 O A:GLY292 4.4 18.1 1.0 CA A:GLY292 4.4 17.5 1.0 CA A:THR293 4.4 17.3 1.0 C A:GLY75 4.7 22.0 1.0 C22 A:4111 4.7 18.8 1.0 N A:TYR76 4.7 21.2 1.0 CB A:THR294 4.7 17.3 1.0 CD1 A:TYR76 4.8 18.2 1.0 N A:GLY292 4.8 17.6 1.0

D.C.Cole, J.R.Stock, R.Chopra, R.Cowling, J.W.Ellingboe, K.Y.Fan, B.L.Harrison, Y.Hu, S.Jacobsen, L.D.Jennings, G.Jin, P.A.Lohse, M.S.Malamas, E.S.Manas, W.J.Moore, M.M.O'donnell, A.M.Olland, A.J.Robichaud, K.Svenson, J.Wu, E.Wagner, J.Bard. Acylguanidine Inhibitors of Beta-Secretase: Optimization of the Pyrrole Ring Substituents Extending Into the S1 and S3 Substrate Binding Pockets. Bioorg.Med.Chem.Lett. V. 18 1063 2008.
ISSN: ISSN 0960-894X
PubMed: 18162398
DOI: 10.1016/J.BMCL.2007.12.010