Fluorine in PDB 3tdj: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution, PDB code: 3tdj was solved by C.Krintel, K.Frydenvang, M.Gajhede, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.22 / 1.95
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.860, 121.300, 47.310, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.5

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Fluorine atom in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution (pdb code 3tdj). 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 the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution, PDB code: 3tdj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution


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 the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F400 b:15.6 occ:1.00 FAD B:3TJ400 0.0 15.6 1.0 CAK B:3TJ400 1.4 12.8 1.0 CAG B:3TJ400 2.4 13.2 1.0 CAE B:3TJ400 2.5 12.5 1.0 CB B:PRO105 3.1 12.0 1.0 OG B:SER108 3.2 11.6 0.3 CG B:PRO105 3.3 10.6 1.0 CA B:GLY219 3.5 12.3 1.0 O B:LYS218 3.5 7.3 1.0 CAE B:3TJ265 3.5 12.0 1.0 CAM B:3TJ400 3.6 10.0 1.0 CA B:SER108 3.6 11.5 0.7 CA B:SER108 3.6 11.5 0.3 CB B:SER108 3.7 11.5 0.7 O B:MET107 3.7 10.0 1.0 CB B:SER108 3.7 11.6 0.3 CAF B:3TJ400 3.7 12.0 1.0 CAF B:3TJ265 3.8 15.1 1.0 C B:LYS218 4.0 11.2 1.0 N B:GLY219 4.0 8.8 1.0 CAK B:3TJ265 4.0 13.5 1.0 N B:SER108 4.1 7.0 1.0 C B:MET107 4.1 10.6 1.0 CAL B:3TJ400 4.2 12.7 1.0 CAL B:3TJ265 4.4 13.0 1.0 FAD B:3TJ265 4.5 15.2 1.0 CA B:PRO105 4.6 8.8 1.0 CAG B:3TJ265 4.6 8.6 1.0 C B:GLY219 4.7 11.9 1.0 CD B:PRO105 4.8 10.4 1.0 O B:HOH309 4.8 14.2 1.0 CAM B:3TJ265 4.8 11.8 1.0 CAA B:3TJ265 4.8 21.0 1.0 OG B:SER108 4.9 10.7 0.7 C B:SER108 4.9 14.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution


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 the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-97 at 1.95 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F265 b:15.2 occ:1.00 FAD B:3TJ265 0.0 15.2 1.0 CAK B:3TJ265 1.4 13.5 1.0 CAG B:3TJ265 2.4 8.6 1.0 CAE B:3TJ265 2.5 12.0 1.0 CB A:PRO105 3.2 10.8 1.0 OG A:SER108 3.2 13.1 0.4 CG A:PRO105 3.4 8.8 1.0 O A:LYS218 3.5 10.3 1.0 CAE B:3TJ400 3.5 12.5 1.0 CA A:GLY219 3.5 8.9 1.0 CA A:SER108 3.6 13.5 0.6 CAM B:3TJ265 3.6 11.8 1.0 CA A:SER108 3.6 13.5 0.4 CB A:SER108 3.7 15.3 0.6 CAF B:3TJ265 3.7 15.1 1.0 CAF B:3TJ400 3.7 12.0 1.0 CB A:SER108 3.8 15.3 0.4 O A:MET107 3.8 10.6 1.0 C A:LYS218 3.9 11.8 1.0 N A:GLY219 4.0 8.8 1.0 CAK B:3TJ400 4.0 12.8 1.0 N A:SER108 4.1 10.1 1.0 C A:MET107 4.1 13.6 1.0 CAL B:3TJ265 4.2 13.0 1.0 CAL B:3TJ400 4.4 12.7 1.0 FAD B:3TJ400 4.5 15.6 1.0 CAA B:3TJ400 4.6 15.7 1.0 CA A:PRO105 4.7 12.0 1.0 O A:HOH283 4.7 16.1 1.0 CAG B:3TJ400 4.7 13.2 1.0 C A:GLY219 4.8 11.8 1.0 CAM B:3TJ400 4.8 10.0 1.0 CD A:PRO105 4.8 11.7 1.0 O B:HOH443 4.8 26.6 1.0 C A:SER108 4.9 13.8 1.0 OG A:SER108 5.0 13.1 0.6

C.Krintel, K.Frydenvang, L.Olsen, M.T.Kristensen, O.De Barrios, P.Naur, P.Francotte, B.Pirotte, M.Gajhede, J.S.Kastrup. Thermodynamics and Structural Analysis of Positive Allosteric Modulation of the Ionotropic Glutamate Receptor GLUA2. Biochem.J. V. 441 173 2012.
ISSN: ISSN 0264-6021
PubMed: 21895609
DOI: 10.1042/BJ20111221