Chlorine in PDB 5foo: 6-Phospho-Beta-Glucosidase

All present enzymatic activity of 6-Phospho-Beta-Glucosidase:
3.2.1.21; 3.2.1.86;

The structure of 6-Phospho-Beta-Glucosidase, PDB code: 5foo was solved by Y.Jin, D.H.Kwan, S.G.Withers, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	158.40 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	103.017, 109.899, 158.500, 90.00, 92.02, 90.00
R / Rfree (%)	17.385 / 21.989

The binding sites of Chlorine atom in the 6-Phospho-Beta-Glucosidase (pdb code 5foo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 6-Phospho-Beta-Glucosidase, PDB code: 5foo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the 6-Phospho-Beta-Glucosidase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 6-Phospho-Beta-Glucosidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1471 b:31.7 occ:1.00 O A:HOH2130 2.9 27.9 1.0 N A:MET167 3.4 26.9 1.0 CA A:GLU165 3.4 28.9 1.0 CB A:MET167 3.6 27.2 1.0 C A:GLU165 3.6 27.0 1.0 N A:PRO166 3.7 25.2 1.0 CD A:PRO166 3.8 25.6 1.0 CB A:GLU165 3.8 28.8 1.0 N A:ASN224 3.8 47.2 1.0 CA A:MET167 4.0 26.5 1.0 ND2 A:ASN224 4.1 47.1 1.0 CA A:LEU223 4.2 28.2 1.0 CG A:PRO166 4.3 25.0 1.0 O A:GLU165 4.3 24.9 1.0 CG A:GLU165 4.3 30.6 1.0 CD2 A:LEU223 4.3 24.7 1.0 C A:LEU223 4.4 32.9 1.0 C A:PRO166 4.4 25.1 1.0 CB A:ASN224 4.4 46.2 1.0 N A:VAL168 4.5 26.0 1.0 CA A:PRO166 4.6 25.1 1.0 N A:GLU165 4.6 24.2 1.0 O A:HOH2120 4.6 38.9 1.0 CB A:LEU223 4.6 26.8 1.0 CD2 A:PHE252 4.7 28.0 1.0 O A:ILE222 4.7 24.7 1.0 C A:MET167 4.8 27.0 1.0 CA A:ASN224 4.8 40.5 1.0 CG A:ASN224 4.8 54.8 1.0

Chlorine binding site 2 out of 3 in the 6-Phospho-Beta-Glucosidase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 6-Phospho-Beta-Glucosidase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1471 b:45.8 occ:1.00 CG2 B:ILE463 3.2 62.4 1.0 NZ B:LYS394 3.2 59.8 1.0 N B:ILE463 3.3 49.8 1.0 NE1 B:TRP452 3.3 29.2 1.0 CD2 B:LEU462 3.8 48.4 1.0 CA B:ILE463 4.0 60.7 1.0 CD1 B:TRP452 4.1 29.4 1.0 C B:ILE463 4.1 56.3 1.0 CA B:LEU462 4.1 44.3 1.0 CB B:ILE463 4.1 63.5 1.0 C B:LEU462 4.2 45.1 1.0 CE2 B:TRP452 4.3 28.6 1.0 CG2 B:VAL456 4.4 29.5 1.0 CE B:LYS394 4.5 52.5 1.0 CB B:LEU462 4.5 46.0 1.0 CZ2 B:TRP452 4.6 32.2 1.0 CG B:LEU462 4.8 44.1 1.0 CD B:LYS394 4.8 42.7 1.0

Chlorine binding site 3 out of 3 in the 6-Phospho-Beta-Glucosidase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 6-Phospho-Beta-Glucosidase within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1470 b:46.0 occ:1.00 NZ D:LYS394 3.3 61.1 1.0 NE1 D:TRP452 3.3 39.5 1.0 N D:ILE463 3.3 59.5 1.0 CD1 D:ILE463 3.8 58.0 1.0 CA D:LEU462 4.0 49.0 1.0 CD2 D:LEU462 4.0 59.9 1.0 CB D:ILE463 4.1 61.2 1.0 C D:LEU462 4.1 54.6 1.0 CE D:LYS394 4.2 55.4 1.0 CD1 D:TRP452 4.2 38.1 1.0 CE2 D:TRP452 4.2 38.0 1.0 CA D:ILE463 4.3 61.1 1.0 CB D:LEU462 4.3 49.7 1.0 CG2 D:VAL456 4.3 35.2 1.0 CD D:LYS394 4.4 46.3 1.0 CG1 D:ILE463 4.5 59.2 1.0 CZ2 D:TRP452 4.5 41.9 1.0 CG D:LEU462 4.9 54.4 1.0 CG D:LYS394 5.0 42.0 1.0 O D:ILE463 5.0 59.6 1.0

D.H.Kwan, Y.Jin, J.Jiang, H.Chen, M.P.Kotzler, H.S.Overkleeft, G.J.Davies, S.G.Withers. Chemoenzymatic Synthesis of 6-Phospho-Cyclophellitol As A Novel Probe of 6-Phospho-Beta-Glucosidases. Febs Lett. V. 590 461 2016.
ISSN: ISSN 0014-5793
PubMed: 26790390
DOI: 10.1002/1873-3468.12059