Chlorine in PDB 5y2y: Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand

All present enzymatic activity of Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand:
3.8.1.5;

The structure of Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand, PDB code: 5y2y was solved by H.Lee, M.Kang, H.Rhee, C.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.73 / 2.27
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.393, 72.355, 174.942, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand (pdb code 5y2y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand, PDB code: 5y2y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:13.6 occ:1.00 NE1 A:TRP107 3.3 7.9 1.0 ND2 A:ASN41 3.4 7.4 1.0 N A:PRO206 3.5 7.7 1.0 CD1 A:TRP107 3.7 9.2 1.0 CA A:PRO206 3.7 10.6 1.0 CD1 A:LEU209 3.7 9.8 1.0 C25 A:8LL300 3.8 22.7 1.0 CB A:PHE205 3.8 7.1 1.0 C A:PHE205 3.8 9.4 1.0 CZ A:PHE168 3.8 8.7 1.0 CD A:PRO206 3.8 9.3 1.0 CB A:ASN41 4.0 8.5 1.0 CB A:PRO206 4.0 9.9 1.0 CG A:LEU209 4.1 11.2 1.0 O A:PHE205 4.1 11.0 1.0 CG A:ASN41 4.2 8.4 1.0 CD2 A:LEU209 4.4 12.1 1.0 C26 A:8LL300 4.4 21.2 1.0 CE2 A:PHE168 4.4 10.0 1.0 CA A:PHE205 4.5 8.6 1.0 CG A:PRO206 4.5 10.0 1.0 CE2 A:PHE149 4.5 14.4 1.0 CE2 A:TRP107 4.6 10.0 1.0 CE1 A:PHE168 4.7 7.8 1.0 C24 A:8LL300 4.8 28.1 1.0 CG A:PHE205 4.8 7.1 1.0 OD2 A:ASP106 4.8 10.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Halotag (M175C) Complexed with Dansyl-PEG2- Halotag Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:11.4 occ:1.00 NE1 B:TRP107 3.2 9.1 1.0 ND2 B:ASN41 3.3 9.8 1.0 N B:PRO206 3.5 11.6 1.0 C25 B:8LL300 3.6 14.4 1.0 CA B:PRO206 3.7 9.0 1.0 CD1 B:TRP107 3.7 7.7 1.0 CD1 B:LEU209 3.8 9.2 1.0 CD B:PRO206 3.8 9.3 1.0 C B:PHE205 3.9 11.0 1.0 CZ B:PHE168 3.9 9.9 1.0 CB B:ASN41 3.9 7.2 1.0 CB B:PHE205 3.9 8.7 1.0 CB B:PRO206 4.0 10.8 1.0 CG B:ASN41 4.1 8.7 1.0 CG B:LEU209 4.1 10.6 1.0 O B:PHE205 4.3 13.0 1.0 CG B:PRO206 4.4 10.1 1.0 CE2 B:TRP107 4.4 9.2 1.0 CD2 B:LEU209 4.5 8.8 1.0 CE2 B:PHE168 4.6 13.6 1.0 CA B:PHE205 4.6 8.8 1.0 C24 B:8LL300 4.6 17.6 1.0 CE2 B:PHE149 4.6 11.7 1.0 C26 B:8LL300 4.7 15.2 1.0 CE1 B:PHE168 4.7 7.7 1.0 OD2 B:ASP106 4.9 11.3 1.0 CG B:PHE205 5.0 9.0 1.0

M.G.Kang, H.Lee, B.H.Kim, Y.Dunbayev, J.K.Seo, C.Lee, H.W.Rhee. Structure-Guided Synthesis of A Protein-Based Fluorescent Sensor For Alkyl Halides Chem. Commun. (Camb.) V. 53 9226 2017.
ISSN: ESSN 1364-548X
PubMed: 28766590
DOI: 10.1039/C7CC03714G