Silicon in PDB 7zbb: Halotag with Traq-G-Ctrl Ligand

All present enzymatic activity of Halotag with Traq-G-Ctrl Ligand:
3.8.1.5;

The structure of Halotag with Traq-G-Ctrl Ligand, PDB code: 7zbb was solved by S.Hubner, P.Rivera-Fuentes, F.Pojer, K.Lau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.30 / 1.95
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.01, 94.01, 132.562, 90, 90, 120
R / Rfree (%)	18.2 / 22

The structure of Halotag with Traq-G-Ctrl Ligand also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Silicon atom in the Halotag with Traq-G-Ctrl Ligand (pdb code 7zbb). This binding sites where shown within 5.0 Angstroms radius around Silicon atom.
In total 2 binding sites of Silicon where determined in the Halotag with Traq-G-Ctrl Ligand, PDB code: 7zbb:
Jump to Silicon binding site number: 1; 2;

Silicon binding site 1 out of 2 in the Halotag with Traq-G-Ctrl Ligand


Mono view


Stereo pair view

A full contact list of Silicon with other atoms in the Si binding site number 1 of Halotag with Traq-G-Ctrl Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Si401 b:44.7 occ:1.00 SI17 A:ILJ401 0.0 44.7 1.0 C05 A:ILJ401 1.8 34.2 1.0 C10 A:ILJ401 1.8 31.1 1.0 C19 A:ILJ401 1.9 31.1 1.0 C18 A:ILJ401 1.9 37.6 1.0 H192 A:ILJ401 2.5 37.3 1.0 H193 A:ILJ401 2.5 37.3 1.0 H191 A:ILJ401 2.5 37.3 1.0 H183 A:ILJ401 2.5 45.1 1.0 H181 A:ILJ401 2.5 45.1 1.0 H182 A:ILJ401 2.5 45.1 1.0 C09 A:ILJ401 2.8 35.6 1.0 C04 A:ILJ401 2.8 33.7 1.0 C06 A:ILJ401 2.8 33.3 1.0 C11 A:ILJ401 2.8 32.7 1.0 H041 A:ILJ401 2.9 40.5 1.0 H111 A:ILJ401 2.9 39.3 1.0 C08 A:ILJ401 3.1 32.5 1.0 C03 A:ILJ401 4.1 33.3 1.0 C14 A:ILJ401 4.1 33.3 1.0 C07 A:ILJ401 4.1 31.2 1.0 C12 A:ILJ401 4.1 30.6 1.0 O A:HOH540 4.5 43.1 1.0 C02 A:ILJ401 4.6 31.2 1.0 C13 A:ILJ401 4.6 36.3 1.0 C20 A:ILJ401 4.7 40.0 1.0 CG2 A:VAL167 4.7 20.9 1.0 H141 A:ILJ401 4.9 40.0 1.0 H071 A:ILJ401 4.9 37.5 1.0

Silicon binding site 2 out of 2 in the Halotag with Traq-G-Ctrl Ligand


Mono view


Stereo pair view

A full contact list of Silicon with other atoms in the Si binding site number 2 of Halotag with Traq-G-Ctrl Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Si401 b:29.2 occ:1.00 SI17 B:ILJ401 0.0 29.2 1.0 C10 B:ILJ401 1.8 25.6 1.0 C05 B:ILJ401 1.8 24.8 1.0 C18 B:ILJ401 1.9 31.0 1.0 C19 B:ILJ401 1.9 30.6 1.0 H182 B:ILJ401 2.5 37.2 1.0 H181 B:ILJ401 2.5 37.2 1.0 H183 B:ILJ401 2.5 37.2 1.0 H193 B:ILJ401 2.5 36.8 1.0 H192 B:ILJ401 2.5 36.8 1.0 H191 B:ILJ401 2.5 36.8 1.0 C09 B:ILJ401 2.7 26.1 1.0 C06 B:ILJ401 2.8 27.5 1.0 C11 B:ILJ401 2.8 28.7 1.0 C04 B:ILJ401 2.8 27.3 1.0 H041 B:ILJ401 3.0 32.8 1.0 H111 B:ILJ401 3.0 34.4 1.0 C08 B:ILJ401 3.1 26.3 1.0 C14 B:ILJ401 4.1 27.4 1.0 C07 B:ILJ401 4.1 27.5 1.0 C12 B:ILJ401 4.1 24.4 1.0 C03 B:ILJ401 4.1 27.4 1.0 C13 B:ILJ401 4.6 27.4 1.0 C20 B:ILJ401 4.6 28.2 1.0 C02 B:ILJ401 4.6 25.5 1.0 CG2 B:VAL167 4.8 21.3 1.0 H141 B:ILJ401 4.9 32.9 1.0 H071 B:ILJ401 4.9 33.0 1.0

S.Hubner, G.Quargnali, S.Thallmair, P.Rivera-Fuentes. A Locally Activatable Sensor For Robust Quantification of Organellar Glutathione Biorxiv 2022.
ISSN: ISSN 2692-8205
DOI: 10.1101/2022.04.01.486692