Chlorine in PDB 2zdz: X-Ray Structure of Bace-1 in Complex with Compound 3.B.10

All present enzymatic activity of X-Ray Structure of Bace-1 in Complex with Compound 3.B.10:
3.4.23.46;

The structure of X-Ray Structure of Bace-1 in Complex with Compound 3.B.10, PDB code: 2zdz 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)	59.76 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	73.308, 105.213, 50.999, 90.00, 94.98, 90.00
R / Rfree (%)	21.9 / 25.6

The binding sites of Chlorine atom in the X-Ray Structure of Bace-1 in Complex with Compound 3.B.10 (pdb code 2zdz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the X-Ray Structure of Bace-1 in Complex with Compound 3.B.10, PDB code: 2zdz:

Chlorine binding site 1 out of 1 in the X-Ray Structure of Bace-1 in Complex with Compound 3.B.10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Bace-1 in Complex with Compound 3.B.10 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:26.8 occ:1.00 CL1 A:3101 0.0 26.8 1.0 C27 A:3101 1.7 24.4 1.0 C26 A:3101 2.7 24.9 1.0 C22 A:3101 2.7 23.1 1.0 C18 A:3101 3.1 22.2 1.0 O A:HOH469 3.2 16.2 1.0 N1 A:3101 3.5 20.9 1.0 NE1 A:TRP138 3.5 27.2 1.0 C19 A:3101 3.5 20.3 1.0 CD1 A:ILE180 3.8 15.4 1.0 CZ2 A:TRP138 3.9 27.4 1.0 CE2 A:TRP138 4.0 27.3 1.0 C25 A:3101 4.0 24.7 1.0 C23 A:3101 4.0 24.9 1.0 C17 A:3101 4.0 21.4 1.0 CG2 A:ILE180 4.1 15.5 1.0 OG A:SER97 4.2 14.3 1.0 CE1 A:PHE170 4.3 22.2 1.0 CB A:SER97 4.3 14.5 1.0 C15 A:3101 4.5 20.6 1.0 C24 A:3101 4.5 24.9 1.0 CD1 A:TRP138 4.6 27.6 1.0 CZ A:PHE170 4.7 22.4 1.0 C20 A:3101 4.7 20.5 1.0 C16 A:3101 4.8 20.9 1.0 CG1 A:ILE180 4.8 14.9 1.0 CB A:ILE180 5.0 15.0 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