Chlorine in PDB 6t13: Crystal Structure of Glucocerebrosidase in Complex with A Pyrrolopyrazine

All present enzymatic activity of Crystal Structure of Glucocerebrosidase in Complex with A Pyrrolopyrazine:
3.2.1.45;

The structure of Crystal Structure of Glucocerebrosidase in Complex with A Pyrrolopyrazine, PDB code: 6t13 was solved by J.Benz, A.Ehler, M.Hug, S.Huber, A.C.Rufer, W.Guba, R.Jagasia, E.C.Hofmann, R.M.Rodriguez Sarmiento, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.71 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.849, 135.408, 191.384, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.4

The binding sites of Chlorine atom in the Crystal Structure of Glucocerebrosidase in Complex with A Pyrrolopyrazine (pdb code 6t13). 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 A Pyrrolopyrazine, PDB code: 6t13:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Glucocerebrosidase in Complex with A Pyrrolopyrazine


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 A Pyrrolopyrazine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl505 b:53.1 occ:1.00 NH1 C:ARG285 3.0 56.2 1.0 OE1 C:GLN284 3.3 67.2 1.0 N C:TYR313 3.4 49.9 1.0 O C:HIS311 3.4 53.5 1.0 CB C:GLN284 3.5 52.3 1.0 CG C:GLN284 3.6 58.3 1.0 CD C:ARG285 3.7 65.3 1.0 CA C:GLN284 3.7 51.3 1.0 CD1 C:TYR313 3.7 47.1 1.0 CD C:GLN284 3.9 72.8 1.0 N C:ARG285 4.0 54.7 1.0 CA C:TRP312 4.0 56.2 1.0 CB C:TYR313 4.0 46.8 1.0 CD1 C:PHE316 4.0 52.8 1.0 C C:HIS311 4.1 54.3 1.0 CZ C:ARG285 4.1 77.9 1.0 C C:TRP312 4.2 58.4 1.0 CA C:TYR313 4.2 47.5 1.0 NE C:ARG285 4.3 66.8 1.0 C C:GLN284 4.3 57.0 1.0 N C:TRP312 4.3 53.2 1.0 O C:TYR313 4.3 52.2 1.0 CG C:TYR313 4.3 46.0 1.0 CE1 C:PHE316 4.4 53.2 1.0 CD1 C:LEU286 4.5 64.8 1.0 CG C:LEU286 4.5 64.3 1.0 C C:TYR313 4.8 52.1 1.0 CE1 C:TYR313 4.8 46.8 1.0 N C:LEU286 4.9 58.7 1.0 CG C:ARG285 5.0 64.6 1.0 N C:GLN284 5.0 51.7 1.0 CG C:PHE316 5.0 50.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Glucocerebrosidase in Complex with A Pyrrolopyrazine


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 A Pyrrolopyrazine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl507 b:37.7 occ:1.00 NH1 D:ARG285 3.0 45.8 1.0 OE1 D:GLN284 3.2 48.2 1.0 N D:TYR313 3.3 35.9 1.0 CG D:GLN284 3.6 41.2 1.0 CB D:GLN284 3.6 35.5 1.0 CD D:ARG285 3.6 43.8 1.0 O D:HIS311 3.6 36.5 1.0 CD D:GLN284 3.8 47.6 1.0 CD1 D:TYR313 3.8 36.7 1.0 CA D:GLN284 3.9 34.4 1.0 CA D:TRP312 4.0 40.6 1.0 CD2 D:PHE316 4.0 39.1 1.0 CZ D:ARG285 4.0 56.4 1.0 N D:ARG285 4.1 36.3 1.0 CB D:TYR313 4.1 34.9 1.0 C D:TRP312 4.1 44.1 1.0 CA D:TYR313 4.2 35.0 1.0 C D:HIS311 4.2 37.7 1.0 NE D:ARG285 4.2 42.3 1.0 O D:TYR313 4.3 39.6 1.0 CD1 D:LEU286 4.3 44.6 1.0 N D:TRP312 4.4 37.1 1.0 CE2 D:PHE316 4.4 40.6 1.0 CG D:LEU286 4.4 44.3 1.0 C D:GLN284 4.4 37.7 1.0 CG D:TYR313 4.5 35.3 1.0 C D:TYR313 4.8 39.8 1.0 N D:LEU286 4.8 38.5 1.0 CE1 D:TYR313 4.9 36.4 1.0 CG D:ARG285 4.9 44.7 1.0

J.Benz, A.Ehler, M.Hug, S.Huber, A.C.Rufer, W.Guba, R.Jagasia, E.C.Hofmann, R.M.Rodriguez Sarmiento. Novel Glucocerebrosidase Activators Induce Dimerization and Bind to A New Pocket at the Dimer Interface To Be Published.