Chlorine in PDB 7zbd: Halotag with Traq-G Ligand

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

The structure of Halotag with Traq-G Ligand, PDB code: 7zbd 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)	47.75 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	166.905, 50.46, 79.476, 90, 117.74, 90
R / Rfree (%)	18.6 / 22.2

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

Silicon

(Si)

2 atoms

The binding sites of Chlorine atom in the Halotag with Traq-G Ligand (pdb code 7zbd). 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 Ligand, PDB code: 7zbd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Halotag with Traq-G 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 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:18.5 occ:1.00 NE1 A:TRP107 3.3 20.6 1.0 H153 A:ILQ402 3.4 30.0 1.0 ND2 A:ASN41 3.4 22.7 1.0 N A:PRO206 3.5 18.9 1.0 H142 A:ILQ402 3.5 27.8 1.0 CA A:PRO206 3.5 18.8 1.0 H152 A:ILQ402 3.6 30.0 1.0 CD A:PRO206 3.6 19.6 1.0 CZ A:PHE168 3.7 22.1 1.0 CB A:PRO206 3.8 20.1 1.0 C A:PHE205 3.8 19.0 1.0 CD1 A:TRP107 3.8 19.8 1.0 C15 A:ILQ402 3.9 25.0 1.0 CB A:PHE205 3.9 19.0 1.0 CD1 A:LEU209 3.9 16.6 1.0 CB A:ASN41 4.0 19.4 1.0 H131 A:ILQ402 4.1 29.5 1.0 CG A:LEU209 4.1 17.5 1.0 O A:PHE205 4.1 16.4 1.0 C14 A:ILQ402 4.1 23.2 1.0 CG A:ASN41 4.2 25.8 1.0 CG A:PRO206 4.2 20.1 1.0 CD2 A:LEU209 4.2 17.3 1.0 CE2 A:PHE168 4.3 23.0 1.0 CA A:PHE205 4.5 17.6 1.0 CE2 A:TRP107 4.5 20.5 1.0 CE1 A:PHE168 4.6 23.2 1.0 CE2 A:PHE149 4.6 23.4 1.0 C13 A:ILQ402 4.7 24.6 1.0 CG A:PHE205 4.9 19.7 1.0 OD1 A:ASP106 4.9 22.1 1.0 C A:PRO206 5.0 20.6 1.0

Chlorine binding site 2 out of 2 in the Halotag with Traq-G 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 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:19.7 occ:1.00 NE1 B:TRP107 3.3 20.4 1.0 H39 B:ILU402 3.3 28.3 1.0 H41 B:ILU402 3.4 29.2 1.0 ND2 B:ASN41 3.4 21.9 1.0 N B:PRO206 3.5 23.0 1.0 CA B:PRO206 3.6 22.1 1.0 H42 B:ILU402 3.6 29.2 1.0 CD B:PRO206 3.7 21.6 1.0 CD1 B:TRP107 3.8 18.2 1.0 C B:PHE205 3.8 25.1 1.0 CD1 B:LEU209 3.8 19.5 1.0 CB B:PRO206 3.9 21.6 1.0 C34 B:ILU402 3.9 24.3 1.0 CZ B:PHE168 3.9 18.1 1.0 CB B:PHE205 3.9 26.1 1.0 H37 B:ILU402 4.0 25.3 1.0 CB B:ASN41 4.0 20.3 1.0 CG B:LEU209 4.0 21.0 1.0 C33 B:ILU402 4.0 23.6 1.0 O B:PHE205 4.1 24.3 1.0 CG B:ASN41 4.2 22.9 1.0 CD2 B:LEU209 4.2 17.0 1.0 CG B:PRO206 4.4 22.2 1.0 CE2 B:PHE168 4.5 23.2 1.0 CE2 B:TRP107 4.5 22.1 1.0 CA B:PHE205 4.5 24.2 1.0 C32 B:ILU402 4.6 21.1 1.0 CE2 B:PHE149 4.6 22.8 1.0 CE1 B:PHE168 4.7 21.8 1.0 OD1 B:ASP106 4.8 22.7 1.0 CG B:PHE205 4.9 22.0 1.0 H40 B:ILU402 5.0 28.3 1.0 C B:PRO206 5.0 23.2 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