Fluorine in PDB 2xhd: Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor

The structure of Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor, PDB code: 2xhd was solved by S.E.Ward, M.Harries, L.Aldegheri, D.Andreotti, S.Ballantine, B.D.Bax, A.J.Harris, A.J.Harker, J.Lund, R.Melarange, A.Mingardi, C.Mookherjee, J.Mosley, M.Neve, B.Oliosi, R.Profeta, K.J.Smith, P.W.Smith, S.Spada, K.M.Thewlis, S.P.Yusaf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.139, 121.781, 47.490, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.8

The binding sites of Fluorine atom in the Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor (pdb code 2xhd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor, PDB code: 2xhd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1266 b:16.5 occ:0.50 F21 B:7T91266 0.0 16.5 0.5 C20 B:7T91266 1.3 14.1 0.5 N22 B:7T91266 2.3 13.2 0.5 C19 B:7T91266 2.3 14.5 0.5 O A:HOH2234 2.8 25.9 1.0 C8 B:7T91266 3.2 18.9 0.5 C9 B:7T91266 3.3 17.3 0.5 C1 B:7T91266 3.4 19.6 0.5 O A:SER217 3.4 15.4 0.5 C23 B:7T91266 3.5 15.7 0.5 O A:SER217 3.5 15.1 0.5 O B:HOH2234 3.5 34.6 1.0 C18 B:7T91266 3.6 15.6 0.5 N7 B:7T91266 3.7 19.5 0.5 O B:PHE106 3.8 15.1 1.0 OG B:SER242 3.8 16.2 1.0 C3 B:7T91266 3.9 20.2 0.5 CD1 B:LEU247 3.9 14.8 1.0 O B:PRO105 4.0 15.5 1.0 O B:HOH2119 4.0 24.2 1.0 O B:HOH3000 4.0 19.1 0.5 C17 B:7T91266 4.0 15.3 0.5 C B:PHE106 4.1 14.5 1.0 C2 B:7T91266 4.1 20.6 0.5 CB B:SER242 4.3 13.4 1.0 O B:HOH3001 4.4 16.1 0.5 C A:SER217 4.4 15.1 0.5 CA B:PHE106 4.4 14.4 1.0 C A:SER217 4.4 14.8 0.5 C16 B:7T91266 4.6 19.2 0.5 OG A:SER217 4.6 14.5 0.5 CB A:SER217 4.6 16.1 0.5 S4 B:7T91266 4.7 20.1 0.5 CB A:SER217 4.7 15.6 0.5 C10 B:7T91266 4.8 18.4 0.5 N B:MET107 4.8 14.8 1.0 C B:PRO105 4.9 15.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of N-((2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl)-2-Propanesulfonamide in Complex with the Ligand Binding Domain of the Human GLUA2 Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1266 b:19.9 occ:0.50 F21 B:7T91266 0.0 19.9 0.5 C20 B:7T91266 1.3 17.3 0.5 N22 B:7T91266 2.3 16.2 0.5 C19 B:7T91266 2.3 17.7 0.5 O A:HOH2257 2.8 29.5 1.0 C1 B:7T91266 3.1 19.4 0.5 C8 B:7T91266 3.2 17.3 0.5 C9 B:7T91266 3.3 16.1 0.5 C23 B:7T91266 3.5 17.4 0.5 O B:SER217 3.5 17.6 0.5 O B:SER217 3.5 17.7 0.5 C18 B:7T91266 3.6 18.5 0.5 O A:HOH2267 3.6 29.4 1.0 N7 B:7T91266 3.7 17.6 0.5 OG A:SER242 3.8 15.7 1.0 C3 B:7T91266 3.8 18.1 0.5 CD1 A:LEU247 3.9 15.7 1.0 O B:HOH3006 3.9 18.1 0.5 O A:PHE106 3.9 14.1 1.0 O A:HOH2120 3.9 28.6 1.0 O A:PRO105 4.0 15.6 1.0 C2 B:7T91266 4.0 19.3 0.5 C17 B:7T91266 4.0 17.2 0.5 C A:PHE106 4.2 14.1 1.0 CB A:SER242 4.2 14.6 1.0 C B:SER217 4.5 18.0 0.5 C B:SER217 4.5 18.2 0.5 CA A:PHE106 4.5 13.3 1.0 O B:HOH3004 4.5 16.4 0.5 C16 B:7T91266 4.6 16.9 0.5 S4 B:7T91266 4.7 17.3 0.5 OG B:SER217 4.7 17.5 0.5 C10 B:7T91266 4.7 16.3 0.5 N A:MET107 4.8 13.8 1.0 CB B:SER217 4.9 18.7 0.5 CB B:SER217 4.9 18.3 0.5 C A:PRO105 4.9 14.6 1.0

S.E.Ward, M.Harries, L.Aldegheri, D.Andreotti, S.Ballantine, B.D.Bax, A.J.Harris, A.J.Harker, J.Lund, R.Melarange, A.Mingardi, C.Mookherjee, J.Mosley, M.Neve, B.Oliosi, R.Profeta, K.J.Smith, P.W.Smith, S.Spada, K.M.Thewlis, S.P.Yusaf. Discovery of N-[(2S)-5-(6-Fluoro-3-Pyridinyl)-2,3- Dihydro-1H-Inden-2-Yl]-2-Propanesulfonamide, A Novel Clinical Ampa Receptor Positive Modulator. J.Med.Chem. V. 53 5801 2010.
ISSN: ISSN 0022-2623
PubMed: 20614889
DOI: 10.1021/JM1005429