Chlorine 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:

Silicon

(Si)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Halotag with Traq-G-Ctrl Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:21.9 occ:1.00 H403 A:ILJ401 2.9 23.9 1.0 NE1 A:TRP107 3.2 19.7 1.0 ND2 A:ASN41 3.3 15.4 1.0 H392 A:ILJ401 3.3 22.3 1.0 N A:PRO206 3.4 18.6 1.0 CD A:PRO206 3.6 18.5 1.0 CA A:PRO206 3.6 19.1 1.0 C A:PHE205 3.7 21.2 1.0 CD1 A:TRP107 3.7 17.8 1.0 C40 A:ILJ401 3.8 19.9 1.0 CB A:PHE205 3.8 17.0 1.0 H381 A:ILJ401 3.8 20.0 1.0 CZ A:PHE168 3.9 19.2 1.0 CB A:PRO206 3.9 18.0 1.0 CB A:ASN41 3.9 16.7 1.0 O A:PHE205 4.0 20.0 1.0 C39 A:ILJ401 4.0 18.6 1.0 H2 A:ILJ401 4.0 23.9 1.0 CG A:ASN41 4.1 20.1 1.0 CD1 A:LEU209 4.2 20.6 1.0 CD2 A:LEU209 4.2 16.8 1.0 CE2 A:PHE168 4.2 18.6 1.0 CG A:LEU209 4.2 20.7 1.0 CG A:PRO206 4.3 18.9 1.0 CA A:PHE205 4.4 21.1 1.0 CE2 A:PHE149 4.4 20.1 1.0 C38 A:ILJ401 4.5 16.6 1.0 CE2 A:TRP107 4.5 18.6 1.0 CE1 A:PHE168 4.8 19.1 1.0 CG A:PHE205 4.9 19.9 1.0 OD1 A:ASP106 4.9 16.0 1.0 H391 A:ILJ401 4.9 22.3 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Halotag with Traq-G-Ctrl Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:16.4 occ:1.00 H403 B:ILJ401 2.8 19.5 1.0 NE1 B:TRP107 3.1 16.7 1.0 H392 B:ILJ401 3.4 19.6 1.0 ND2 B:ASN41 3.4 19.2 1.0 N B:PRO206 3.5 15.0 1.0 H381 B:ILJ401 3.5 15.3 1.0 CA B:PRO206 3.6 16.8 1.0 CD1 B:TRP107 3.7 17.1 1.0 C40 B:ILJ401 3.7 16.2 1.0 C B:PHE205 3.8 18.1 1.0 CZ B:PHE168 3.8 17.3 1.0 CB B:PHE205 3.8 16.0 1.0 CD B:PRO206 3.9 13.0 1.0 C39 B:ILJ401 3.9 16.3 1.0 H2 B:ILJ401 4.0 19.5 1.0 CB B:PRO206 4.0 16.8 1.0 CB B:ASN41 4.1 15.1 1.0 CD2 B:LEU209 4.1 15.3 1.0 O B:PHE205 4.1 19.2 1.0 CG B:LEU209 4.2 17.9 1.0 CD1 B:LEU209 4.2 16.0 1.0 CG B:ASN41 4.2 17.8 1.0 C38 B:ILJ401 4.3 12.7 1.0 CE2 B:PHE168 4.3 18.1 1.0 CE2 B:TRP107 4.4 16.5 1.0 CA B:PHE205 4.5 16.3 1.0 CE2 B:PHE149 4.5 15.8 1.0 CG B:PRO206 4.5 17.4 1.0 CE1 B:PHE168 4.7 18.6 1.0 OD1 B:ASP106 4.9 16.8 1.0 H382 B:ILJ401 4.9 15.3 1.0 CG B:PHE205 4.9 18.9 1.0 H391 B:ILJ401 4.9 19.6 1.0 OD2 B:ASP106 5.0 17.4 1.0 CZ2 B:TRP107 5.0 17.9 1.0 CG B:TRP107 5.0 18.5 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