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Chlorine in PDB 4pzx: Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors

Enzymatic activity of Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors

All present enzymatic activity of Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors:
3.4.23.46;

Protein crystallography data

The structure of Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors, PDB code: 4pzx was solved by G.P.A.Vigers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.92 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.200, 103.550, 99.510, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 23.3

Other elements in 4pzx:

The structure of Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors also contains other interesting chemical elements:

Nickel (Ni) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors (pdb code 4pzx). 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 Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors, PDB code: 4pzx:

Chlorine binding site 1 out of 1 in 4pzx

Go back to Chlorine Binding Sites List in 4pzx
Chlorine binding site 1 out of 1 in the Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Synthesis, Characterization and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:25.0
occ:1.00
 CL1 A:2X5502 0.0 25.0 1.0
C21 A:2X5502 1.7 24.6 1.0
C22 A:2X5502 2.7 24.9 1.0
C20 A:2X5502 2.7 23.8 1.0
O A:HOH671 3.2 29.8 1.0
CA A:GLY74 3.4 25.1 1.0
C A:GLY291 3.5 18.9 1.0
O A:HOH650 3.5 27.5 1.0
O A:GLY291 3.5 18.6 1.0
N A:THR292 3.7 19.1 1.0
N A:GLY74 3.8 25.2 1.0
OG1 A:THR293 3.8 24.2 1.0
O A:SER290 3.9 18.6 1.0
CA A:GLY291 3.9 18.8 1.0
C A:THR292 3.9 20.1 1.0
N A:THR293 3.9 20.3 1.0
N23 A:2X5502 4.0 25.4 1.0
C19 A:2X5502 4.0 24.1 1.0
CA A:THR292 4.1 20.0 1.0
O A:HOH654 4.3 25.6 1.0
O A:THR292 4.4 20.1 1.0
O A:HOH601 4.5 27.6 1.0
C24 A:2X5502 4.5 24.4 1.0
C A:GLN73 4.5 26.0 1.0
CA A:THR293 4.5 21.5 1.0
CD1 A:LEU91 4.6 22.1 1.0
C A:SER290 4.7 18.3 1.0
N A:GLY291 4.8 17.7 1.0
CB A:THR293 4.8 22.5 1.0
C A:GLY74 4.8 24.4 1.0
O A:HOH759 4.9 26.6 1.0
O A:GLN73 4.9 27.5 1.0
O A:HOH685 5.0 35.5 1.0

Reference:

M.Volgraf, L.Chan, M.P.Huestis, H.E.Purkey, M.Burkard, M.Geck Do, J.Harris, K.W.Hunt, X.Liu, J.P.Lyssikatos, S.Rana, A.A.Thomas, G.P.Vigers, M.Siu. Synthesis, Characterization, and Pk/Pd Studies of A Series of Spirocyclic Pyranochromene BACE1 Inhibitors. Bioorg.Med.Chem.Lett. V. 24 2477 2014.
ISSN: ISSN 0960-894X
PubMed: 24780121
DOI: 10.1016/J.BMCL.2014.04.012
Page generated: Fri Jul 26 00:15:22 2024

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