Fluorine in PDB 4lz7: 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: 4lz7 was solved by J.Pandit, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.380, 164.344, 47.402, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24

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 4lz7). 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: 4lz7:
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 B:F804 b:4.6 occ:0.50 F7 B:1YW804 0.0 4.6 0.5 C3 B:1YW804 1.3 5.4 0.5 C5 B:1YW804 2.3 5.1 0.5 C11 B:1YW804 2.4 4.0 0.5 C14 B:1YW804 2.5 2.0 0.5 O B:MET496 2.7 5.8 1.0 N15 B:1YW804 2.8 4.3 0.5 CA B:SER497 2.8 7.9 1.0 C B:MET496 2.9 6.4 1.0 N B:SER497 2.9 6.9 1.0 CB B:SER497 3.1 8.5 1.0 CB B:PRO494 3.5 7.2 1.0 C4 B:1YW804 3.6 4.8 0.5 C1 B:1YW804 3.6 5.7 0.5 CA B:GLY731 3.7 7.6 1.0 O B:LYS730 3.8 5.2 1.0 CA B:MET496 4.0 7.8 1.0 C16 B:1YW804 4.0 3.4 0.5 CG B:PRO494 4.0 7.2 1.0 N B:MET496 4.1 6.4 1.0 C2 B:1YW804 4.1 5.0 0.5 C13 B:1YW804 4.2 2.2 0.5 OG B:SER497 4.2 10.1 1.0 C B:SER497 4.3 7.6 1.0 N B:GLY731 4.5 8.3 1.0 C B:LYS730 4.5 6.8 1.0 CA B:PRO494 4.7 6.5 1.0 C12 B:1YW804 4.8 2.0 0.5 C B:PRO494 4.8 6.3 1.0 N B:LEU498 4.8 7.3 1.0 C6 B:1YW804 4.8 4.6 0.5 O B:HOH936 4.8 26.0 1.0 N B:TYR732 4.9 3.4 1.0 C B:GLY731 4.9 8.8 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 C:F804 b:9.7 occ:0.50 F7 C:1YW804 0.0 9.7 0.5 C3 C:1YW804 1.3 8.7 0.5 C2 C:1YW804 1.4 10.3 0.5 C4 C:1YW804 2.1 9.2 0.5 N10 C:1YW804 2.2 10.2 0.5 C5 C:1YW804 2.4 8.7 0.5 C11 C:1YW804 2.4 7.4 0.5 C6 C:1YW804 2.4 9.4 0.5 C1 C:1YW804 2.6 10.1 0.5 C14 C:1YW804 2.6 6.6 0.5 N15 C:1YW804 2.8 7.0 0.5 CA A:SER497 3.0 9.3 1.0 O A:MET496 3.0 8.0 1.0 CB A:SER497 3.1 10.3 1.0 N A:SER497 3.1 7.9 1.0 C A:MET496 3.2 8.0 1.0 C5 C:1YW804 3.4 9.8 0.5 O8 C:1YW804 3.5 13.2 0.5 CB A:PRO494 3.5 7.3 1.0 C4 C:1YW804 3.6 8.2 0.5 C1 C:1YW804 3.6 7.6 0.5 C11 C:1YW804 3.7 9.3 0.5 CA A:GLY731 3.7 9.2 1.0 O A:LYS730 3.8 6.8 1.0 C9 C:1YW804 3.9 9.3 0.5 CG A:PRO494 3.9 8.8 1.0 C3 C:1YW804 4.0 10.9 0.5 C16 C:1YW804 4.1 7.6 0.5 C2 C:1YW804 4.1 9.3 0.5 C13 C:1YW804 4.2 8.3 0.5 CA A:MET496 4.2 9.2 1.0 OG A:SER497 4.2 14.8 1.0 N A:MET496 4.3 8.4 1.0 C17 C:1YW804 4.4 11.3 0.5 N A:GLY731 4.5 8.4 1.0 C A:SER497 4.5 9.3 1.0 C A:LYS730 4.5 7.8 1.0 O A:HOH1038 4.6 18.3 1.0 CA A:PRO494 4.8 7.2 1.0 C12 C:1YW804 4.8 7.8 0.5 C A:PRO494 4.8 6.4 1.0 C6 C:1YW804 4.8 8.8 0.5 C A:GLY731 4.9 9.0 1.0 N A:LEU498 4.9 9.4 1.0 N A:TYR732 5.0 3.2 1.0 N15 C:1YW804 5.0 9.4 0.5 O A:PRO494 5.0 6.0 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 C:F804 b:10.6 occ:0.50 F7 C:1YW804 0.0 10.6 0.5 C3 C:1YW804 1.3 10.9 0.5 C2 C:1YW804 1.5 9.3 0.5 C4 C:1YW804 2.1 8.2 0.5 N10 C:1YW804 2.2 10.4 0.5 C5 C:1YW804 2.4 9.8 0.5 C11 C:1YW804 2.4 9.3 0.5 C6 C:1YW804 2.4 8.8 0.5 C14 C:1YW804 2.5 9.7 0.5 C1 C:1YW804 2.6 7.6 0.5 N15 C:1YW804 2.8 9.4 0.5 O C:MET496 2.9 8.4 1.0 CA C:SER497 2.9 13.7 1.0 C C:MET496 3.0 11.7 1.0 N C:SER497 3.0 12.8 1.0 CB C:SER497 3.1 15.9 1.0 O8 C:1YW804 3.4 11.1 0.5 C5 C:1YW804 3.4 8.7 0.5 CB C:PRO494 3.6 9.2 1.0 C4 C:1YW804 3.6 9.2 0.5 C1 C:1YW804 3.6 10.1 0.5 CA C:GLY731 3.7 8.2 1.0 O C:LYS730 3.7 4.4 1.0 C11 C:1YW804 3.8 7.4 0.5 C9 C:1YW804 3.8 9.3 0.5 C16 C:1YW804 4.0 10.5 0.5 CG C:PRO494 4.0 11.4 1.0 C3 C:1YW804 4.1 8.7 0.5 CA C:MET496 4.1 12.8 1.0 C2 C:1YW804 4.1 10.3 0.5 C13 C:1YW804 4.2 11.0 0.5 N C:MET496 4.2 10.7 1.0 C17 C:1YW804 4.3 10.1 0.5 C C:SER497 4.4 12.9 1.0 OG C:SER497 4.4 20.2 1.0 C C:LYS730 4.4 7.5 1.0 N C:GLY731 4.5 7.6 1.0 C12 C:1YW804 4.8 11.2 0.5 CA C:PRO494 4.8 9.1 1.0 C C:GLY731 4.8 9.4 1.0 N C:LEU498 4.9 11.1 1.0 N C:TYR732 4.9 5.0 1.0 C6 C:1YW804 4.9 9.4 0.5 C C:PRO494 4.9 9.2 1.0

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