Chlorine in PDB 4zsp: Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor

All present enzymatic activity of Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor:
3.4.23.46;

The structure of Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor, PDB code: 4zsp was solved by D.E.Timm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.16 / 1.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.647, 91.689, 131.205, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24.3

The binding sites of Chlorine atom in the Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor (pdb code 4zsp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor, PDB code: 4zsp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:27.2 occ:1.00 CL1 A:4RZ401 0.0 27.2 1.0 C11 A:4RZ401 1.7 30.3 1.0 C10 A:4RZ401 2.7 29.1 1.0 C12 A:4RZ401 2.7 29.1 1.0 O A:SER229 3.5 25.0 1.0 CA A:GLY13 3.6 21.5 1.0 C A:GLY230 3.7 22.9 1.0 O A:SER10 3.7 25.3 1.0 C A:THR231 3.8 24.4 1.0 O A:GLY230 3.9 21.0 1.0 N A:THR231 3.9 21.7 1.0 OG1 A:THR232 3.9 22.7 1.0 N A:THR232 3.9 24.3 1.0 C9 A:4RZ401 4.0 30.2 1.0 C13 A:4RZ401 4.0 31.4 1.0 O A:THR231 4.0 22.0 1.0 CA A:GLY230 4.0 21.6 1.0 N A:GLY13 4.1 24.2 1.0 O A:HOH594 4.2 24.1 1.0 CA A:THR231 4.2 24.2 1.0 CA A:THR232 4.3 23.4 1.0 CB A:ALA335 4.4 19.5 1.0 C A:SER229 4.5 23.8 1.0 C14 A:4RZ401 4.5 31.5 1.0 C A:SER10 4.7 24.5 1.0 N A:GLY230 4.7 23.4 1.0 CB A:THR232 4.8 22.9 1.0 C A:GLN12 4.8 27.6 1.0 C A:GLY13 4.9 21.7 1.0 CD1 A:LEU30 5.0 23.3 1.0

Chlorine binding site 2 out of 2 in the Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bace Crystal Structure with Bicyclic Aminothiazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:27.3 occ:1.00 CL1 B:4RZ401 0.0 27.3 1.0 C11 B:4RZ401 1.7 29.2 1.0 C10 B:4RZ401 2.7 28.2 1.0 C12 B:4RZ401 2.7 28.2 1.0 O B:SER229 3.5 24.2 1.0 O B:SER10 3.6 22.8 1.0 CA B:GLY13 3.7 20.0 1.0 C B:GLY230 3.7 23.1 1.0 C B:THR231 3.8 23.2 1.0 O B:GLY230 3.9 23.4 1.0 OG1 B:THR232 3.9 21.3 1.0 N B:THR232 3.9 23.3 1.0 O B:THR231 4.0 21.3 1.0 N B:THR231 4.0 23.2 1.0 C13 B:4RZ401 4.0 28.1 1.0 N B:GLY13 4.0 22.4 1.0 C9 B:4RZ401 4.0 28.4 1.0 CA B:GLY230 4.1 22.2 1.0 O B:HOH673 4.2 25.6 1.0 CA B:THR232 4.2 23.2 1.0 CA B:THR231 4.2 22.6 1.0 CB B:ALA335 4.4 19.8 1.0 C B:SER229 4.5 23.1 1.0 C14 B:4RZ401 4.5 27.6 1.0 C B:SER10 4.7 23.6 1.0 CB B:THR232 4.7 23.4 1.0 N B:GLY230 4.8 23.0 1.0 C B:GLN12 4.8 26.5 1.0 C B:GLY13 4.9 20.2 1.0 CD1 B:LEU30 4.9 24.6 1.0

L.L.Winneroski, M.A.Schiffler, J.A.Erickson, P.C.May, S.A.Monk, D.E.Timm, J.E.Audia, J.P.Beck, L.N.Boggs, A.R.Borders, R.D.Boyer, R.A.Brier, K.J.Hudziak, V.J.Klimkowski, P.Garcia Losada, B.M.Mathes, S.L.Stout, B.M.Watson, D.J.Mergott. Preparation and Biological Evaluation of Conformationally Constrained BACE1 Inhibitors. Bioorg.Med.Chem. V. 23 3260 2015.
ISSN: ESSN 1464-3391
PubMed: 26001341
DOI: 10.1016/J.BMC.2015.04.062