Chlorine in PDB 8p41: Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator

All present enzymatic activity of Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator:
3.2.1.104; 3.2.1.45;

The structure of Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator, PDB code: 8p41 was solved by M.-S.Schulze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.97 / 1.83
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	109.36, 285.53, 91.72, 90, 90, 90
R / Rfree (%)	20.5 / 23.8

The structure of Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Chlorine atom in the Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator (pdb code 8p41). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator, PDB code: 8p41:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:37.1 occ:0.83 CL7 A:WYC508 0.0 37.1 0.8 C6 A:WYC508 1.7 36.3 0.8 C8 A:WYC508 2.7 36.2 0.8 C5 A:WYC508 2.7 33.9 0.8 F30 A:WYC509 3.5 41.2 1.0 CZ3 A:TRP348 3.7 27.7 1.0 CH2 A:TRP348 3.7 29.5 1.0 F25 A:WYC509 3.7 52.4 1.0 C5 A:WYC509 3.9 33.0 1.0 C20 A:WYC509 3.9 38.1 1.0 C9 A:WYC508 4.0 37.9 0.8 C4 A:WYC508 4.0 40.3 0.8 CL7 A:WYC509 4.0 41.5 1.0 C6 A:WYC509 4.1 32.5 1.0 C10 A:WYC508 4.5 41.4 0.8 CG A:LYS346 4.5 30.0 1.0 C27 A:WYC509 4.5 38.0 1.0 C23 A:WYC509 4.6 44.4 1.0 C21 A:WYC509 4.6 40.4 1.0 C19 A:WYC509 4.6 38.9 1.0 C4 A:WYC509 4.6 37.2 1.0 CE A:LYS346 4.7 29.9 1.0 O1 A:WYC509 4.7 29.0 1.0 F26 A:WYC509 4.8 43.6 1.0 CD A:LYS346 4.8 31.2 1.0 CE3 A:TRP348 4.9 30.3 1.0 CZ2 A:TRP348 5.0 28.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Glucocerebrosidase in Complex with Allosteric Activator within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:41.5 occ:1.00 CL7 A:WYC509 0.0 41.5 1.0 C6 A:WYC509 1.7 32.5 1.0 C5 A:WYC509 2.7 33.0 1.0 C8 A:WYC509 2.7 29.8 1.0 CZ3 A:TRP348 3.6 27.7 1.0 CE2 B:PHE246 3.7 27.2 1.0 C4 A:WYC509 4.0 37.2 1.0 CE1 B:TYR244 4.0 25.8 1.0 C9 A:WYC509 4.0 29.4 1.0 CL7 A:WYC508 4.0 37.1 0.8 CE2 A:PHE347 4.0 29.7 1.0 CZ B:PHE246 4.1 26.3 1.0 OH B:TYR244 4.3 23.0 1.0 CE3 A:TRP348 4.3 30.3 1.0 CZ B:TYR244 4.4 26.3 1.0 C10 A:WYC509 4.5 33.1 1.0 CD2 B:PHE246 4.5 30.0 1.0 CH2 A:TRP348 4.5 29.5 1.0 CG B:PRO245 4.6 22.6 1.0 CD B:PRO245 4.7 20.8 1.0 CD2 A:PHE347 4.7 29.7 1.0 CD1 B:TYR244 4.7 19.3 1.0 C5 A:WYC508 4.9 33.9 0.8

M.E.D.Schulze, D.Scholz, E.Jnoff, A.Hall, J.Melin, Z.A.Sands, E.Rodriguez, V.M.Andre. Identification of Ss-Glucocerebrosidase Activators For Glucosylceramide Hydrolysis. Chemmedchem 00548 2024.
ISSN: ESSN 1860-7187
PubMed: 38381042
DOI: 10.1002/CMDC.202300548