Fluorine in PDB 4lz8: Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators

The structure of Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators, PDB code: 4lz8 was solved by J.Pandit, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	93.66 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	113.676, 164.953, 47.498, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 23.2

The structure of Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Fluorine atom in the Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators (pdb code 4lz8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators, PDB code: 4lz8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:27.7 occ:0.50 F1 A:1YX802 0.0 27.7 0.5 C9 A:1YX802 1.2 26.2 0.5 C12 A:1YX802 1.4 27.6 0.5 C8 A:1YX802 2.1 27.3 0.5 C10 A:1YX802 2.3 27.2 0.5 C13 A:1YX802 2.3 30.3 0.5 N2 A:1YX802 2.3 32.1 0.5 C11 A:1YX802 2.4 28.6 0.5 C7 A:1YX802 2.5 29.8 0.5 C14 A:1YX802 2.6 32.7 0.5 N3 A:1YX802 2.8 31.2 0.5 O C:MET496 3.0 8.1 1.0 CA C:SER497 3.0 16.3 1.0 C C:MET496 3.1 11.0 1.0 N C:SER497 3.1 12.9 1.0 CB C:SER497 3.2 19.1 1.0 C13 A:1YX802 3.4 29.7 0.5 C11 A:1YX802 3.5 26.7 0.5 CB C:PRO494 3.5 10.3 1.0 C8 A:1YX802 3.6 28.8 0.5 C10 A:1YX802 3.6 30.6 0.5 O3 A:1YX802 3.7 29.2 0.5 CG C:PRO494 3.7 12.0 1.0 CA C:GLY731 3.8 21.0 1.0 C12 A:1YX802 3.9 27.3 0.5 O C:LYS730 4.0 20.6 1.0 C6 A:1YX802 4.0 28.3 0.5 CA C:MET496 4.1 12.9 1.0 C9 A:1YX802 4.1 30.2 0.5 C15 A:1YX802 4.1 31.2 0.5 C17 A:1YX802 4.2 30.3 0.5 N C:MET496 4.2 10.5 1.0 OG C:SER497 4.4 23.8 1.0 C C:SER497 4.6 16.6 1.0 C5 A:1YX802 4.6 30.0 0.5 N C:GLY731 4.6 20.9 1.0 C C:LYS730 4.6 21.4 1.0 N3 A:1YX802 4.8 25.6 0.5 CA C:PRO494 4.8 9.4 1.0 C C:PRO494 4.8 8.1 1.0 C16 A:1YX802 4.8 30.4 0.5 C7 A:1YX802 4.8 30.3 0.5 O C:HOH959 4.8 37.0 1.0 O C:PRO494 4.9 10.9 1.0 C C:GLY731 5.0 19.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:25.6 occ:0.50 F1 A:1YX802 0.0 25.6 0.5 C9 A:1YX802 1.2 30.2 0.5 C12 A:1YX802 1.3 27.3 0.5 C8 A:1YX802 2.0 28.8 0.5 N2 A:1YX802 2.3 31.4 0.5 C13 A:1YX802 2.3 29.7 0.5 C10 A:1YX802 2.3 30.6 0.5 C11 A:1YX802 2.3 26.7 0.5 C7 A:1YX802 2.5 30.3 0.5 C14 A:1YX802 2.6 27.4 0.5 N3 A:1YX802 2.7 25.6 0.5 CA A:SER497 3.0 12.4 1.0 O A:MET496 3.0 5.7 1.0 C A:MET496 3.1 7.6 1.0 N A:SER497 3.1 8.9 1.0 CB A:SER497 3.2 15.8 1.0 C13 A:1YX802 3.3 30.3 0.5 CB A:PRO494 3.4 9.4 1.0 C11 A:1YX802 3.5 28.6 0.5 C8 A:1YX802 3.6 27.3 0.5 C10 A:1YX802 3.6 27.2 0.5 CG A:PRO494 3.6 10.9 1.0 O3 A:1YX802 3.7 31.7 0.5 CA A:GLY731 3.8 22.5 1.0 C12 A:1YX802 3.9 27.6 0.5 O A:LYS730 4.0 21.5 1.0 C6 A:1YX802 4.0 29.4 0.5 CA A:MET496 4.1 8.4 1.0 N A:MET496 4.1 6.2 1.0 C9 A:1YX802 4.1 26.2 0.5 C15 A:1YX802 4.2 26.8 0.5 C17 A:1YX802 4.2 25.5 0.5 OG A:SER497 4.4 20.6 1.0 C A:SER497 4.5 14.5 1.0 C5 A:1YX802 4.5 31.0 0.5 N A:GLY731 4.6 22.1 1.0 C A:LYS730 4.6 21.5 1.0 C A:PRO494 4.6 6.7 1.0 CA A:PRO494 4.6 7.1 1.0 O A:PRO494 4.7 9.5 1.0 N3 A:1YX802 4.8 31.2 0.5 C7 A:1YX802 4.8 29.8 0.5 C16 A:1YX802 4.9 25.3 0.5 C A:GLY731 4.9 19.9 1.0 O A:HOH1033 4.9 35.9 1.0 N1 A:1YX802 4.9 33.0 0.5 N A:TYR732 5.0 6.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structures of GLUR2 Ligand-Binding-Domain in Complex with Glutamate and Positive Allosteric Modulators within 5.0Å range: probe atom residue distance (Å) B Occ B:F805 b:24.9 occ:0.50 F1 B:1YX805 0.0 24.9 0.5 C12 B:1YX805 1.3 21.2 0.5 C13 B:1YX805 2.3 23.4 0.5 C11 B:1YX805 2.3 22.7 0.5 C14 B:1YX805 2.6 25.6 0.5 N3 B:1YX805 2.7 24.1 0.5 C10 B:1YX805 3.6 22.0 0.5 C8 B:1YX805 3.6 21.2 0.5 C9 B:1YX805 4.1 20.6 0.5 C15 B:1YX805 4.1 25.1 0.5 C17 B:1YX805 4.2 23.7 0.5 C7 B:1YX805 4.8 24.6 0.5 C16 B:1YX805 4.9 24.1 0.5

N.C.Patel, J.Schwarz, X.J.Hou, D.J.Hoover, L.Xie, A.J.Fliri, R.J.Gallaschun, J.T.Lazzaro, D.K.Bryce, W.E.Hoffmann, A.N.Hanks, D.Mcginnis, E.S.Marr, J.L.Gazard, M.Hajos, R.J.Scialis, R.S.Hurst, C.L.Shaffer, J.Pandit, C.J.O'donnell. Discovery and Characterization of A Novel Dihydroisoxazole Class of Alpha-Amino-3-Hydroxy-5-Methyl-4-Isoxazolepropionic Acid (Ampa) Receptor Potentiators. J.Med.Chem. V. 56 9180 2013.
ISSN: ISSN 0022-2623
PubMed: 24215237
DOI: 10.1021/JM401274B