Chlorine in PDB 5uy1: X-Ray Crystal Structure of Apo Halotag

All present enzymatic activity of X-Ray Crystal Structure of Apo Halotag:
3.8.1.5;

The structure of X-Ray Crystal Structure of Apo Halotag, PDB code: 5uy1 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 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.077, 94.628, 99.993, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 19.6

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Apo Halotag (pdb code 5uy1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Apo Halotag, PDB code: 5uy1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Crystal Structure of Apo Halotag


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 Apo Halotag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:11.7 occ:1.00 O A:HOH601 3.2 16.7 1.0 NE1 A:TRP107 3.3 10.2 1.0 ND2 A:ASN41 3.4 9.6 1.0 N A:PRO206 3.5 10.6 1.0 CA A:PRO206 3.7 10.7 1.0 CD1 A:TRP107 3.7 10.2 1.0 CD A:PRO206 3.8 10.6 1.0 CZ A:PHE168 3.8 12.7 1.0 C A:PHE205 3.8 10.4 1.0 CB A:PHE205 3.9 10.2 1.0 CD1 A:LEU209 4.0 12.2 1.0 CB A:PRO206 4.0 10.7 1.0 CB A:ASN41 4.0 9.6 1.0 O A:PHE205 4.2 10.4 1.0 CE2 A:PHE168 4.2 12.8 1.0 CG A:ASN41 4.2 9.6 1.0 CG A:LEU209 4.2 12.2 1.0 CG A:PRO206 4.4 10.7 1.0 CE2 A:PHE149 4.4 17.2 1.0 CD2 A:LEU209 4.4 12.3 1.0 CE2 A:TRP107 4.5 10.3 1.0 CA A:PHE205 4.5 10.3 1.0 CE1 A:PHE168 4.8 12.7 1.0 CG A:PHE205 4.9 10.2 1.0 OD2 A:ASP106 4.9 10.4 1.0 O A:HOH705 5.0 26.0 1.0

Chlorine binding site 2 out of 3 in the X-Ray Crystal Structure of Apo Halotag


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 Apo Halotag within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:12.1 occ:1.00 O B:HOH575 3.2 19.1 1.0 NE1 B:TRP107 3.3 9.5 1.0 ND2 B:ASN41 3.3 9.9 1.0 N B:PRO206 3.6 10.7 1.0 CA B:PRO206 3.7 10.8 1.0 CD1 B:TRP107 3.8 9.5 1.0 CD B:PRO206 3.8 10.7 1.0 CZ B:PHE168 3.8 13.1 1.0 C B:PHE205 3.8 10.6 1.0 CB B:PHE205 3.9 10.5 1.0 CD1 B:LEU209 3.9 11.9 1.0 CB B:ASN41 4.0 10.0 1.0 CB B:PRO206 4.1 10.8 1.0 CG B:LEU209 4.1 11.9 1.0 O B:PHE205 4.1 10.7 1.0 CG B:ASN41 4.2 10.0 1.0 CD2 B:LEU209 4.3 11.9 1.0 CE2 B:PHE168 4.3 13.1 1.0 CE2 B:PHE149 4.3 14.8 1.0 CG B:PRO206 4.4 10.8 1.0 CA B:PHE205 4.5 10.6 1.0 CE2 B:TRP107 4.6 9.5 1.0 CE1 B:PHE168 4.8 13.1 1.0 CG B:PHE205 4.8 10.4 1.0 OD2 B:ASP106 4.9 9.3 1.0 CZ B:PHE149 5.0 14.7 1.0

Chlorine binding site 3 out of 3 in the X-Ray Crystal Structure of Apo Halotag


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of Apo Halotag within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:37.2 occ:1.00 O B:HOH506 3.1 25.6 1.0 O B:HOH695 3.2 27.7 1.0 NE2 B:GLN231 3.5 13.0 0.5 NE1 B:TRP228 3.7 13.4 0.9 OG B:SER232 4.1 13.7 0.8 O B:HOH643 4.1 30.7 1.0 CB B:SER232 4.1 13.6 1.0 CD B:PRO233 4.1 13.7 1.0 CA B:SER232 4.2 13.6 1.0 CE2 B:TRP228 4.3 13.4 0.9 CB B:PRO120 4.3 14.3 1.0 CD B:GLN231 4.4 13.2 0.5 CZ2 B:TRP228 4.4 13.3 0.9 OE1 B:GLN231 4.4 13.1 0.4 CD1 B:TRP228 4.6 13.4 0.9 O B:GLN231 4.9 13.8 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