Fluorine 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:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where 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:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F307 b:22.4 occ:1.00 F1 A:EC8307 0.0 22.4 1.0 C2 A:EC8307 1.3 19.2 1.0 C1 A:EC8307 2.3 19.8 1.0 C3 A:EC8307 2.4 14.5 1.0 F4 A:EC8307 2.8 20.1 1.0 C16 A:EC8307 2.8 16.0 1.0 F2 A:EC8307 2.9 17.2 1.0 O A:HOH416 3.2 32.3 1.0 O A:HOH458 3.4 24.0 1.0 C8 A:EC8307 3.6 16.1 1.0 C4 A:EC8307 3.6 12.6 1.0 O4 A:SO4306 4.0 68.1 1.0 O A:HOH447 4.0 38.1 1.0 F3 A:EC8307 4.1 17.1 1.0 C5 A:EC8307 4.1 13.0 1.0 O A:HOH440 4.3 20.0 1.0 OE1 A:GLU13 4.4 23.0 1.0 N2 A:EC8307 4.7 19.9 1.0 CD A:GLU13 4.8 24.6 1.0 OE2 A:GLU13 4.9 24.4 1.0 N3 A:EC8307 4.9 21.4 1.0

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F binding site number 2 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:F307 b:17.2 occ:1.00 F2 A:EC8307 0.0 17.2 1.0 C16 A:EC8307 1.3 16.0 1.0 F4 A:EC8307 2.1 20.1 1.0 F3 A:EC8307 2.2 17.1 1.0 C3 A:EC8307 2.3 14.5 1.0 C2 A:EC8307 2.9 19.2 1.0 F1 A:EC8307 2.9 22.4 1.0 O A:HOH413 3.1 20.9 1.0 OH A:TYR216 3.2 16.7 1.0 C4 A:EC8307 3.4 12.6 1.0 O A:HOH484 3.4 43.7 1.0 O A:HOH440 3.7 20.0 1.0 O A:HOH447 3.7 38.1 1.0 O A:HOH416 3.8 32.3 1.0 C1 A:EC8307 4.2 19.8 1.0 CZ A:TYR216 4.4 15.7 1.0 C5 A:EC8307 4.5 13.0 1.0 OG A:SER193 4.6 34.5 1.0 CG A:GLU190 4.7 37.3 1.0 O4 A:SO4306 4.8 68.1 1.0 O A:HOH418 4.8 28.4 1.0 C8 A:EC8307 4.9 16.1 1.0 OG1 A:THR192 5.0 29.6 1.0 CD A:GLU13 5.0 24.6 1.0

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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:F307 b:17.1 occ:1.00 F3 A:EC8307 0.0 17.1 1.0 C16 A:EC8307 1.3 16.0 1.0 F4 A:EC8307 2.1 20.1 1.0 F2 A:EC8307 2.2 17.2 1.0 C3 A:EC8307 2.3 14.5 1.0 C4 A:EC8307 2.7 12.6 1.0 OH A:TYR216 3.2 16.7 1.0 O A:HOH413 3.3 20.9 1.0 C2 A:EC8307 3.6 19.2 1.0 CG A:GLU13 3.6 18.9 1.0 CE2 A:TYR16 3.7 17.2 1.0 CG A:PRO88 3.7 12.8 1.0 CB A:PRO88 3.8 13.9 1.0 O A:HOH484 3.9 43.7 1.0 CZ A:TYR216 3.9 15.7 1.0 CD A:GLU13 4.0 24.6 1.0 OH A:TYR61 4.1 19.6 1.0 C5 A:EC8307 4.1 13.0 1.0 F1 A:EC8307 4.1 22.4 1.0 CD2 A:TYR16 4.2 15.3 1.0 OE1 A:GLU13 4.3 23.0 1.0 CE2 A:TYR216 4.3 15.5 1.0 CZ A:TYR16 4.4 17.1 1.0 OH A:TYR16 4.6 18.0 1.0 O A:HOH440 4.6 20.0 1.0 O A:HOH418 4.7 28.4 1.0 OE2 A:GLU13 4.7 24.4 1.0 C1 A:EC8307 4.7 19.8 1.0 O A:PRO88 4.7 14.0 1.0 CE1 A:TYR216 4.8 14.8 1.0 C8 A:EC8307 4.9 16.1 1.0 CB A:GLU13 4.9 17.5 1.0 N1 A:EC8307 5.0 12.5 1.0

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F307 b:20.1 occ:1.00 F4 A:EC8307 0.0 20.1 1.0 C16 A:EC8307 1.3 16.0 1.0 F3 A:EC8307 2.1 17.1 1.0 F2 A:EC8307 2.1 17.2 1.0 C3 A:EC8307 2.3 14.5 1.0 F1 A:EC8307 2.8 22.4 1.0 C2 A:EC8307 2.9 19.2 1.0 CD A:GLU13 2.9 24.6 1.0 OE2 A:GLU13 3.1 24.4 1.0 OE1 A:GLU13 3.2 23.0 1.0 CG A:GLU13 3.2 18.9 1.0 O A:HOH418 3.4 28.4 1.0 C4 A:EC8307 3.5 12.6 1.0 O A:HOH484 3.9 43.7 1.0 C1 A:EC8307 4.2 19.8 1.0 OH A:TYR61 4.3 19.6 1.0 O A:HOH447 4.4 38.1 1.0 O A:HOH413 4.5 20.9 1.0 C5 A:EC8307 4.6 13.0 1.0 CB A:GLU13 4.7 17.5 1.0 OH A:TYR216 4.8 16.7 1.0 C8 A:EC8307 4.9 16.1 1.0 CE2 A:TYR16 5.0 17.2 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