Chlorine in PDB 5ueh: Structure of GSTO1 Covalently Conjugated to Quinolinic Acid Fluorosulfate

All present enzymatic activity of Structure of GSTO1 Covalently Conjugated to Quinolinic Acid Fluorosulfate:
1.20.4.2; 1.8.5.1; 2.5.1.18;

The structure of Structure of GSTO1 Covalently Conjugated to Quinolinic Acid Fluorosulfate, PDB code: 5ueh was solved by D.E.Mortenson, I.A.Wilson, J.W.Kelly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.50 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.161, 57.161, 140.160, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 23

The binding sites of Chlorine atom in the Structure of GSTO1 Covalently Conjugated to Quinolinic Acid Fluorosulfate (pdb code 5ueh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of GSTO1 Covalently Conjugated to Quinolinic Acid Fluorosulfate, PDB code: 5ueh:

Chlorine binding site 1 out of 1 in the Structure of GSTO1 Covalently Conjugated to Quinolinic Acid Fluorosulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GSTO1 Covalently Conjugated to Quinolinic Acid Fluorosulfate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:53.6 occ:1.00 CL16 A:85P301 0.0 53.6 1.0 C14 A:85P301 1.7 47.2 1.0 C15 A:85P301 2.7 45.9 1.0 C13 A:85P301 2.7 46.9 1.0 CB A:ALA186 3.4 28.1 1.0 CG A:MET187 3.8 33.4 1.0 CD2 A:LEU226 3.9 32.0 1.0 C A:ALA186 3.9 29.4 1.0 C11 A:85P301 4.0 45.5 1.0 C12 A:85P301 4.0 43.6 1.0 N A:MET187 4.0 27.5 1.0 O A:ALA186 4.1 29.4 1.0 CA A:ALA186 4.3 28.2 1.0 CB A:TRP222 4.3 30.5 1.0 O A:ARG183 4.4 30.6 1.0 CA A:MET187 4.5 29.2 1.0 O A:TRP222 4.5 28.2 1.0 C10 A:85P301 4.5 46.1 1.0 CB A:LEU226 4.6 30.6 1.0 C A:TRP222 4.6 29.8 1.0 CG A:LEU226 4.7 31.3 1.0 CD A:ARG183 4.8 34.4 0.5 CB A:MET187 4.8 30.8 1.0 CB A:ARG183 4.8 32.0 0.5 CB A:ARG183 4.8 30.8 0.5 CE2 A:PHE130 4.9 29.9 1.0 CZ A:PHE130 5.0 29.9 1.0

D.E.Mortenson, G.J.Brighty, L.Plate, G.Bare, W.Chen, S.Li, H.Wang, B.F.Cravatt, S.Forli, E.T.Powers, K.B.Sharpless, I.A.Wilson, J.W.Kelly. "Inverse Drug Discovery" Strategy to Identify Proteins That Are Targeted By Latent Electrophiles As Exemplified By Aryl Fluorosulfates. J. Am. Chem. Soc. V. 140 200 2018.
ISSN: ESSN 1520-5126
PubMed: 29265822
DOI: 10.1021/JACS.7B08366