Chlorine in PDB 5uxz: X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand

All present enzymatic activity of X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand:
3.8.1.5;

The structure of X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand, PDB code: 5uxz was solved by N.P.Dunham, A.K.Boal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.92
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.939, 69.124, 83.904, 90.00, 94.67, 90.00
R / Rfree (%)	26.9 / 28.7

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand (pdb code 5uxz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand, PDB code: 5uxz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:16.3 occ:1.00 ND2 A:ASN41 3.2 6.5 1.0 NE1 A:TRP107 3.3 13.1 1.0 N A:PRO206 3.5 16.9 1.0 C26 A:8PM401 3.6 15.1 1.0 CD A:PRO206 3.7 17.0 1.0 CB A:PHE205 3.7 16.2 1.0 C A:PHE205 3.8 16.6 1.0 CA A:PRO206 3.8 17.4 1.0 CD1 A:TRP107 3.8 13.0 1.0 CZ A:PHE168 3.8 14.6 1.0 CB A:ASN41 3.9 6.3 1.0 CD1 A:LEU209 4.0 21.9 1.0 CG A:ASN41 4.0 6.4 1.0 O A:PHE205 4.1 16.3 1.0 C25 A:8PM401 4.1 15.7 1.0 CG A:LEU209 4.2 21.8 1.0 CB A:PRO206 4.2 17.3 1.0 CA A:PHE205 4.4 16.4 1.0 CG A:PRO206 4.4 17.1 1.0 CD2 A:LEU209 4.4 21.7 1.0 CE2 A:TRP107 4.5 13.1 1.0 CE2 A:PHE168 4.5 14.6 1.0 CE1 A:PHE168 4.6 14.5 1.0 CG A:PHE205 4.7 16.0 1.0 CE2 A:PHE149 4.9 25.7 1.0 OD2 A:ASP106 4.9 12.9 1.0 C27 A:8PM401 4.9 14.6 1.0

Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of Halotag Bound to the P9 Benzothiadiazole Fluorogenic Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:26.1 occ:1.00 ND2 B:ASN41 3.3 20.4 1.0 NE1 B:TRP107 3.3 18.4 1.0 N B:PRO206 3.5 30.7 1.0 C27 B:8PM401 3.6 20.8 1.0 CA B:PRO206 3.7 30.9 1.0 CD B:PRO206 3.8 30.7 1.0 C B:PHE205 3.8 30.4 1.0 CD1 B:LEU209 3.8 34.6 1.0 CB B:PHE205 3.8 30.2 1.0 CD1 B:TRP107 3.9 18.2 1.0 CZ B:PHE168 3.9 34.5 1.0 C26 B:8PM401 3.9 21.7 1.0 CG B:LEU209 4.0 34.5 1.0 O B:PHE205 4.0 30.4 1.0 CB B:ASN41 4.1 20.2 1.0 CB B:PRO206 4.1 30.9 1.0 CG B:ASN41 4.2 20.3 1.0 CD2 B:LEU209 4.2 34.5 1.0 CG B:PRO206 4.4 30.8 1.0 CA B:PHE205 4.5 30.4 1.0 CE1 B:PHE168 4.5 34.4 1.0 CE2 B:TRP107 4.5 18.4 1.0 CE2 B:PHE168 4.7 34.7 1.0 OD1 B:ASP106 4.8 19.7 0.7 OD2 B:ASP106 4.9 18.7 1.0 CG B:PHE205 4.9 29.9 1.0 CE2 B:PHE149 4.9 41.5 1.0 C20 B:8PM401 4.9 23.7 1.0

Y.Liu, K.Miao, N.P.Dunham, H.Liu, M.Fares, A.K.Boal, X.Li, X.Zhang. The Cation-Pi Interaction Enables A Halo-Tag Fluorogenic Probe For Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification. Biochemistry V. 56 1585 2017.
ISSN: ISSN 1520-4995
PubMed: 28221782
DOI: 10.1021/ACS.BIOCHEM.7B00056