Chlorine in PDB 6moz: Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor

All present enzymatic activity of Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor:
3.2.1.45;

The structure of Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor, PDB code: 6moz was solved by A.C.Patterson-Orazem, R.L.Lieberman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.80 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	110.280, 285.010, 91.680, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.8

The structure of Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

32 atoms

The binding sites of Chlorine atom in the Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor (pdb code 6moz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor, PDB code: 6moz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl517 b:87.2 occ:1.00 CL01 A:JXA517 0.0 87.2 1.0 C02 A:JXA517 1.8 78.1 1.0 C21 A:JXA517 2.7 79.8 1.0 C03 A:JXA517 2.7 73.5 1.0 CE2 B:PHE316 3.3 68.1 1.0 O A:HOH632 3.4 67.6 1.0 CZ B:PHE316 3.5 68.8 1.0 O A:HOH659 3.5 53.4 1.0 CG A:GLN284 3.6 40.4 1.0 O A:HOH629 3.7 38.5 1.0 CD1 A:LEU314 3.9 49.0 1.0 C19 A:JXA517 4.0 85.7 1.0 C04 A:JXA517 4.0 74.3 1.0 NE2 A:GLN284 4.1 38.1 1.0 CD A:GLN284 4.1 45.8 1.0 CG A:LEU314 4.2 49.2 1.0 CD2 B:PHE316 4.2 69.4 1.0 CE1 B:PHE316 4.5 70.4 1.0 C18 A:JXA517 4.5 80.7 1.0 CD2 A:LEU314 4.5 45.9 1.0 CB A:GLN284 4.8 35.3 1.0 OE1 A:GLN284 5.0 47.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Acid-Beta-Glucosidase in Complex with An Aromatic Pyrrolidine Iminosugar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl517 b:91.3 occ:1.00 CL20 A:JXA517 0.0 91.3 1.0 C19 A:JXA517 1.8 85.7 1.0 C18 A:JXA517 2.7 80.7 1.0 C21 A:JXA517 2.8 79.8 1.0 O A:HOH601 3.5 65.6 1.0 CG A:LYS346 3.6 66.8 1.0 O A:TYR313 3.7 51.2 1.0 CD2 A:LEU314 3.9 45.9 1.0 CE A:LYS346 4.0 66.3 1.0 C02 A:JXA517 4.0 78.1 1.0 C04 A:JXA517 4.1 74.3 1.0 CB A:TYR313 4.2 42.1 1.0 CD A:LYS346 4.3 66.5 1.0 C A:TYR313 4.4 50.5 1.0 C03 A:JXA517 4.6 73.5 1.0 OD1 B:ASP315 4.6 74.1 1.0 CB A:LYS346 4.8 66.4 1.0 CE1 A:PHE316 4.8 53.2 1.0 CA A:TYR313 4.8 47.8 1.0

M.Martinez-Bailen, A.T.Carmona, A.C.Patterson-Orazem, R.L.Lieberman, D.Ide, M.Kubo, A.Kato, I.Robina, A.J.Moreno-Vargas. Exploring Substituent Diversity on Pyrrolidine-Aryltriazole Iminosugars: Structural Basis of Beta-Glucocerebrosidase Inhibition. Bioorg.Chem. V. 86 652 2019.
ISSN: ISSN 0045-2068
PubMed: 30825709
DOI: 10.1016/J.BIOORG.2019.02.025