Fluorine in PDB 3o29: Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator

The structure of Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator, PDB code: 3o29 was solved by J.K.F.Maclean, S.Basten, R.A.Campbell, I.A.Cumming, K.J.Gillen, J.Gillespie, C.Jamieson, B.Kazemier, M.Kiczun, Y.Lamont, A.J.Lyons, E.M.Moir, J.A.Morrow, M.Papakosta, Z.Rankovic, L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.02
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	64.127, 88.518, 47.336, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 25

The binding sites of Fluorine atom in the Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator (pdb code 3o29). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator, PDB code: 3o29:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator within 5.0Å range: probe atom residue distance (Å) B Occ A:F271 b:23.9 occ:0.50 F21 A:O29271 0.0 23.9 0.5 C20 A:O29271 1.3 23.4 0.5 F22 A:O29271 2.1 25.7 0.5 F23 A:O29271 2.1 23.6 0.5 C19 A:O29271 2.4 22.9 0.5 N A:GLY219 3.1 18.0 1.0 N18 A:O29271 3.2 23.2 0.5 C25 A:O29271 3.5 23.4 0.5 CB A:LYS218 3.6 18.2 1.0 CB A:ILE92 3.6 20.2 1.0 CA A:LYS218 3.7 17.9 1.0 C A:LYS218 3.8 17.8 1.0 O A:GLY219 3.9 17.1 1.0 CA A:GLY219 3.9 17.0 1.0 O A:ILE92 4.0 19.5 1.0 CG2 A:ILE92 4.1 19.6 1.0 C26 A:O29271 4.2 23.1 0.5 CD1 A:ILE92 4.2 18.0 1.0 C A:GLY219 4.3 17.9 1.0 CG1 A:ILE92 4.4 19.5 1.0 N17 A:O29271 4.4 25.4 0.5 CA A:ILE92 4.6 19.2 1.0 C24 A:O29271 4.6 23.8 0.5 C A:ILE92 4.6 20.7 1.0 CG A:LYS218 4.8 17.1 1.0 O A:LYS218 4.8 16.0 1.0 N A:ILE92 4.8 20.1 1.0 CG A:PRO105 4.9 20.9 1.0

Fluorine binding site 2 out of 3 in the Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator within 5.0Å range: probe atom residue distance (Å) B Occ A:F271 b:25.7 occ:0.50 F22 A:O29271 0.0 25.7 0.5 C20 A:O29271 1.3 23.4 0.5 F23 A:O29271 2.1 23.6 0.5 F21 A:O29271 2.1 23.9 0.5 C19 A:O29271 2.3 22.9 0.5 C25 A:O29271 3.1 23.4 0.5 C26 A:O29271 3.3 23.1 0.5 N18 A:O29271 3.5 23.2 0.5 CG2 A:ILE92 4.3 19.6 1.0 C24 A:O29271 4.4 23.8 0.5 N17 A:O29271 4.5 25.4 0.5 CB A:ILE92 4.6 20.2 1.0 C29 A:O29271 4.7 20.2 0.5 CD1 A:ILE92 4.9 18.0 1.0 N A:GLY219 4.9 18.0 1.0

Fluorine binding site 3 out of 3 in the Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ligand-Binding Domain of GLUA2 (Flip) Ionotropic Glutamate Receptor in Complex with An Allosteric Modulator within 5.0Å range: probe atom residue distance (Å) B Occ A:F271 b:23.6 occ:0.50 F23 A:O29271 0.0 23.6 0.5 C20 A:O29271 1.3 23.4 0.5 F22 A:O29271 2.1 25.7 0.5 F21 A:O29271 2.1 23.9 0.5 C19 A:O29271 2.3 22.9 0.5 N18 A:O29271 2.7 23.2 0.5 CG A:PRO105 3.1 20.9 1.0 CD1 A:ILE92 3.4 18.0 1.0 C25 A:O29271 3.7 23.4 0.5 CD A:PRO105 4.0 19.2 1.0 N17 A:O29271 4.1 25.4 0.5 CB A:PRO105 4.1 20.4 1.0 CB A:ILE92 4.1 20.2 1.0 N A:GLY219 4.1 18.0 1.0 CG1 A:ILE92 4.3 19.5 1.0 CG2 A:ILE92 4.3 19.6 1.0 CA A:GLY219 4.4 17.0 1.0 C24 A:O29271 4.6 23.8 0.5 C26 A:O29271 4.7 23.1 0.5 O A:GLY219 4.7 17.1 1.0 C A:GLY219 4.8 17.9 1.0 C A:LYS218 4.8 17.8 1.0 N A:PRO105 4.9 20.4 1.0

C.Jamieson, S.Basten, R.A.Campbell, I.A.Cumming, K.J.Gillen, J.Gillespie, B.Kazemier, M.Kiczun, Y.Lamont, A.J.Lyons, J.K.Maclean, E.M.Moir, J.A.Morrow, M.Papakosta, Z.Rankovic, L.Smith. A Novel Series of Positive Modulators of the Ampa Receptor: Discovery and Structure Based Hit-to-Lead Studies. Bioorg.Med.Chem.Lett. V. 20 5753 2010.
ISSN: ISSN 0960-894X
PubMed: 20805031
DOI: 10.1016/J.BMCL.2010.07.138