Chlorine in PDB 6fz4: Structure of GLUK1 Ligand-Binding Domain in Complex with N-(7-Fluoro- 2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2H)-Yl)-2- Hydroxybenzamide at 1.85 A Resolution

The structure of Structure of GLUK1 Ligand-Binding Domain in Complex with N-(7-Fluoro- 2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2H)-Yl)-2- Hydroxybenzamide at 1.85 A Resolution, PDB code: 6fz4 was solved by J.S.Kastrup, K.Frydenvang, S.Mollerud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.38 / 1.85
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	88.867, 88.867, 157.145, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 21.6

The structure of Structure of GLUK1 Ligand-Binding Domain in Complex with N-(7-Fluoro- 2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2H)-Yl)-2- Hydroxybenzamide at 1.85 A Resolution also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Structure of GLUK1 Ligand-Binding Domain in Complex with N-(7-Fluoro- 2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2H)-Yl)-2- Hydroxybenzamide at 1.85 A Resolution (pdb code 6fz4). 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 GLUK1 Ligand-Binding Domain in Complex with N-(7-Fluoro- 2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2H)-Yl)-2- Hydroxybenzamide at 1.85 A Resolution, PDB code: 6fz4:

Chlorine binding site 1 out of 1 in the Structure of GLUK1 Ligand-Binding Domain in Complex with N-(7-Fluoro- 2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2H)-Yl)-2- Hydroxybenzamide at 1.85 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GLUK1 Ligand-Binding Domain in Complex with N-(7-Fluoro- 2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2H)-Yl)-2- Hydroxybenzamide at 1.85 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:76.5 occ:1.00 NZ A:LYS103 3.1 22.7 1.0 OG1 A:THR231 3.5 16.9 1.0 CG A:LYS103 3.8 21.8 1.0 CD A:ARG227 3.9 28.3 1.0 CE A:LYS103 4.2 20.9 1.0 CB A:THR231 4.2 17.1 1.0 CG2 A:THR231 4.3 19.0 1.0 N A:LYS103 4.4 14.9 1.0 OD1 A:ASP228 4.4 30.9 1.0 O A:PHE101 4.5 14.2 1.0 NE A:ARG227 4.5 32.4 1.0 CD A:LYS103 4.5 21.8 1.0 C A:SER102 4.9 14.8 1.0 CG A:ARG227 4.9 25.1 1.0 CB A:LYS103 4.9 21.4 1.0

J.Pallesen, S.Mollerud, K.Frydenvang, D.S.Pickering, J.Bornholdt, B.Nielsen, D.Pasini, L.Han, L.Marconi, J.S.Kastrup, T.N.Johansen. N1-Substituted Quinoxaline-2,3-Diones As Kainate Receptor Antagonists: X-Ray Crystallography, Structure-Affinity Relationships, and in Vitro Pharmacology. Acs Chem Neurosci V. 10 1841 2019.
ISSN: ESSN 1948-7193
PubMed: 30620174
DOI: 10.1021/ACSCHEMNEURO.8B00726