Fluorine in PDB 3ua8: Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2

The structure of Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2, PDB code: 3ua8 was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	51.181, 104.548, 49.441, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21.5

The binding sites of Fluorine atom in the Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2 (pdb code 3ua8). 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 Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2, PDB code: 3ua8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F264 b:21.9 occ:1.00 F1 A:08W264 0.0 21.9 1.0 C2 A:08W264 1.3 19.4 1.0 F4 A:08W264 2.2 21.6 1.0 F3 A:08W264 2.2 24.4 1.0 C5 A:08W264 2.4 17.8 1.0 CD A:GLU13 2.9 19.0 1.0 C34 A:08W264 2.9 18.3 1.0 C6 A:08W264 2.9 17.1 1.0 N29 A:08W264 3.0 18.4 1.0 CG A:GLU13 3.0 15.9 1.0 OE1 A:GLU13 3.2 20.7 1.0 OE2 A:GLU13 3.2 19.9 1.0 CE A:MET196 3.4 20.5 1.0 C11 A:08W264 3.5 15.2 1.0 OH A:TYR61 3.5 16.7 1.0 O A:HOH433 3.8 34.2 1.0 C33 A:08W264 3.9 18.8 1.0 C30 A:08W264 3.9 18.8 1.0 C7 A:08W264 4.3 16.4 1.0 N32 A:08W264 4.3 19.0 1.0 O A:HOH389 4.4 32.2 1.0 CB A:GLU13 4.5 15.3 1.0 CE2 A:TYR16 4.5 14.7 1.0 CZ A:TYR61 4.5 14.7 1.0 N38 A:08W264 4.7 21.9 1.0 C10 A:08W264 4.7 14.7 1.0 O A:HOH310 4.7 23.4 1.0 C36 A:08W264 4.8 20.0 1.0 CE1 A:TYR61 4.9 16.1 1.0 CD2 A:TYR16 5.0 13.4 1.0 C9 A:08W264 5.0 14.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F264 b:24.4 occ:1.00 F3 A:08W264 0.0 24.4 1.0 C2 A:08W264 1.4 19.4 1.0 F1 A:08W264 2.2 21.9 1.0 F4 A:08W264 2.2 21.6 1.0 C5 A:08W264 2.4 17.8 1.0 O A:HOH433 2.6 34.2 1.0 C6 A:08W264 3.0 17.1 1.0 N29 A:08W264 3.2 18.4 1.0 CE A:MET196 3.4 20.5 1.0 C11 A:08W264 3.4 15.2 1.0 C30 A:08W264 3.5 18.8 1.0 OE2 A:GLU193 3.8 23.8 1.0 OH A:TYR220 3.9 14.9 1.0 C34 A:08W264 3.9 18.3 1.0 CB A:MET196 3.9 14.2 1.0 O A:HOH351 4.1 27.6 1.0 CG A:GLU193 4.1 18.5 1.0 CD A:GLU193 4.3 22.9 1.0 N32 A:08W264 4.3 19.0 1.0 C7 A:08W264 4.3 16.4 1.0 OG1 A:THR195 4.5 14.5 1.0 O A:HOH310 4.5 23.4 1.0 C33 A:08W264 4.6 18.8 1.0 CG A:MET196 4.6 16.6 1.0 SD A:MET196 4.6 20.3 1.0 C10 A:08W264 4.6 14.7 1.0 CA A:MET196 4.8 14.0 1.0 CE2 A:TYR16 4.8 14.7 1.0 N A:MET196 4.8 13.8 1.0 OH A:TYR16 4.9 16.8 1.0 C9 A:08W264 5.0 14.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure Analysis of A 6-Amino Quinazolinedione Sulfonamide Bound to Human GLUR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F264 b:21.6 occ:1.00 F4 A:08W264 0.0 21.6 1.0 C2 A:08W264 1.4 19.4 1.0 F1 A:08W264 2.2 21.9 1.0 F3 A:08W264 2.2 24.4 1.0 C5 A:08W264 2.4 17.8 1.0 C11 A:08W264 2.7 15.2 1.0 O A:HOH433 3.2 34.2 1.0 CE2 A:TYR16 3.3 14.7 1.0 OH A:TYR220 3.5 14.9 1.0 CG A:PRO89 3.6 11.6 1.0 CB A:PRO89 3.6 11.5 1.0 C6 A:08W264 3.7 17.1 1.0 OH A:TYR61 3.8 16.7 1.0 CZ A:TYR16 3.9 14.1 1.0 OH A:TYR16 3.9 16.8 1.0 CG A:GLU13 4.0 15.9 1.0 CD2 A:TYR16 4.1 13.4 1.0 C10 A:08W264 4.1 14.7 1.0 CZ A:TYR220 4.2 13.7 1.0 N29 A:08W264 4.3 18.4 1.0 CD A:GLU13 4.6 19.0 1.0 O A:PRO89 4.6 12.6 1.0 O A:HOH351 4.6 27.6 1.0 CE2 A:TYR220 4.6 13.1 1.0 CZ A:TYR61 4.7 14.7 1.0 C34 A:08W264 4.8 18.3 1.0 OE1 A:GLU13 4.8 20.7 1.0 C7 A:08W264 4.8 16.4 1.0 O A:HOH310 4.9 23.4 1.0 CE1 A:TYR16 4.9 13.5 1.0 CE1 A:TYR220 4.9 13.8 1.0 CE A:MET196 4.9 20.5 1.0 C9 A:08W264 5.0 14.6 1.0 N13 A:08W264 5.0 13.4 1.0 CA A:PRO89 5.0 12.1 1.0

D.Orain, S.Ofner, M.Koller, D.A.Carcache, W.Froestl, H.Allgeier, V.Rasetti, J.Nozulak, H.Mattes, N.Soldermann, P.Floersheim, S.Desrayaud, J.Kallen, K.Lingenhoehl, S.Urwyler. 6-Amino Quinazolinedione Sulfonamides As Orally Active Competitive Ampa Receptor Antagonists. Bioorg.Med.Chem.Lett. V. 22 996 2012.
ISSN: ISSN 0960-894X
PubMed: 22197388
DOI: 10.1016/J.BMCL.2011.12.009