Chlorine in PDB 8bdp: A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite

All present enzymatic activity of A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite:
3.2.1.52;

The structure of A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite, PDB code: 8bdp was solved by Z.Zhang, Y.He, Y.Jin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.63 / 1.47
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	66.832, 60.785, 74.223, 90, 107.91, 90
R / Rfree (%)	13 / 18.2

The binding sites of Chlorine atom in the A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite (pdb code 8bdp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite, PDB code: 8bdp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:39.3 occ:0.70 CL A:CL601 0.0 39.3 0.7 HH21 A:ARG159 2.0 34.1 1.0 H A:LEU466 2.2 23.6 1.0 CL A:CL601 2.3 42.5 0.3 HH12 A:ARG159 2.6 22.9 0.0 HB3 A:GLN464 2.8 25.4 1.0 NH2 A:ARG159 2.8 34.6 1.0 OE1 A:GLN514 3.0 23.6 1.0 N A:LEU466 3.1 22.8 1.0 HD2 A:PRO465 3.1 24.7 1.0 HB2 A:LEU466 3.2 27.5 1.0 HG2 A:GLN514 3.2 26.9 1.0 NH1 A:ARG159 3.3 23.4 1.0 HH22 A:ARG159 3.4 34.4 1.0 C A:GLN464 3.4 22.2 1.0 HA A:GLN464 3.4 21.2 1.0 N A:PRO465 3.5 22.1 1.0 CZ A:ARG159 3.5 32.2 1.0 HB2 A:GLN514 3.5 25.2 1.0 CB A:GLN464 3.6 25.8 1.0 H A:LYS467 3.6 24.6 1.0 CD A:GLN514 3.7 27.8 1.0 CA A:GLN464 3.7 20.4 1.0 CD A:PRO465 3.7 23.7 1.0 CG A:GLN514 3.7 26.7 1.0 CA A:LEU466 3.8 25.5 1.0 N A:LYS467 3.8 24.1 1.0 CB A:LEU466 3.9 27.8 1.0 C A:LEU466 3.9 23.9 1.0 O A:GLN464 3.9 22.6 1.0 C A:PRO465 4.1 22.4 1.0 HH11 A:ARG159 4.1 22.9 0.0 CB A:GLN514 4.1 25.2 1.0 HG2 A:PRO465 4.1 28.1 1.0 HB2 A:GLN464 4.2 25.1 1.0 CA A:PRO465 4.2 23.5 1.0 HG A:LEU466 4.3 30.6 1.0 HB2 A:LYS467 4.3 27.5 1.0 HG2 A:GLN464 4.4 25.4 1.0 CG A:PRO465 4.4 29.5 1.0 HB3 A:GLN514 4.5 25.2 1.0 HA A:LYS467 4.5 26.1 1.0 HH11 A:ARG517 4.5 19.6 0.0 CG A:GLN464 4.5 25.0 1.0 HD3 A:PRO465 4.5 22.8 1.0 HB3 A:LEU466 4.6 28.2 1.0 HG3 A:GLN514 4.6 27.2 1.0 CA A:LYS467 4.7 26.1 1.0 CG A:LEU466 4.7 30.6 1.0 HA A:LEU466 4.7 25.0 1.0 O A:LEU466 4.7 26.4 1.0 OE1 A:GLN464 4.7 43.4 1.0 NE A:ARG159 4.8 34.7 1.0 CB A:PRO465 4.8 26.4 1.0 NE2 A:GLN514 4.8 23.6 1.0 HD13 A:LEU466 4.8 38.1 1.0 HB2 A:PRO465 4.8 26.1 1.0

Chlorine binding site 2 out of 2 in the A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A GH20 Family Sulfoglycosidase BT4394 in Complex with Nag-Thiazoline and Sulfite within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:42.5 occ:0.30 CL A:CL601 0.0 42.5 0.3 CL A:CL601 2.3 39.3 0.7 HH21 A:ARG159 2.7 34.1 1.0 HG2 A:GLN514 2.9 26.9 1.0 NH2 A:ARG159 3.3 34.6 1.0 HB2 A:LEU466 3.3 27.5 1.0 HH22 A:ARG159 3.3 34.4 1.0 O A:HOH893 3.5 53.8 1.0 HA A:LYS467 3.6 26.1 1.0 HB3 A:GLN464 3.8 25.4 1.0 CG A:GLN514 3.8 26.7 1.0 H A:LEU466 3.8 23.6 1.0 HB2 A:GLN514 3.8 25.2 1.0 C A:LEU466 3.8 23.9 1.0 HB3 A:GLN514 3.9 25.2 1.0 N A:LYS467 3.9 24.1 1.0 O A:LEU466 4.0 26.4 1.0 CB A:GLN514 4.1 25.2 1.0 CB A:LEU466 4.1 27.8 1.0 CA A:LYS467 4.2 26.1 1.0 H A:LYS467 4.2 24.6 1.0 HH12 A:ARG159 4.3 22.9 0.0 CA A:LEU466 4.3 25.5 1.0 HB2 A:LYS467 4.3 27.5 1.0 N A:LEU466 4.4 22.8 1.0 CZ A:ARG159 4.4 32.2 1.0 HB3 A:LEU466 4.4 28.2 1.0 OE1 A:GLN514 4.4 23.6 1.0 HG3 A:GLN514 4.4 27.2 1.0 OE1 A:GLN464 4.5 43.4 1.0 CD A:GLN514 4.5 27.8 1.0 O A:HOH916 4.7 49.7 1.0 NH1 A:ARG159 4.7 23.4 1.0 CB A:GLN464 4.8 25.8 1.0 CB A:LYS467 4.9 27.3 1.0 HD13 A:LEU466 4.9 38.1 1.0

Z.Zhang, M.Dong, R.Zallot, G.M.Blackburn, N.Wang, C.Wang, L.Chen, P.Baumann, Z.Wu, Z.Wang, H.Fan, C.Roth, Y.Jin, Y.He. Mechanistic and Structural Insights Into the Specificity and Biological Functions of Bacterial Sulfoglycosidases Acs Catalysis 2022.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.2C05405