Fluorine in PDB 5mfq: Crystal Structure of the GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 A Resolution

The structure of Crystal Structure of the GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 A Resolution, PDB code: 5mfq was solved by A.P.Larsen, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.43 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.013, 71.013, 234.854, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 19.5

The structure of Crystal Structure of the GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 A Resolution also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 A Resolution (pdb code 5mfq). 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 GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 A Resolution, PDB code: 5mfq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 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 GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:11.3 occ:1.00 FAC A:2J9901 0.0 11.3 1.0 CAK A:2J9901 1.4 8.8 1.0 CAF A:2J9901 2.4 8.9 1.0 CAD A:2J9901 2.4 9.3 1.0 CB A:PRO532 3.1 7.7 1.0 CG A:PRO532 3.1 10.2 1.0 O A:LYS762 3.3 9.6 1.0 CA A:GLY763 3.5 10.4 1.0 CG2 A:THR535 3.5 10.2 1.0 CAM A:2J9901 3.6 9.7 1.0 CAE A:2J9901 3.7 11.2 1.0 C A:LYS762 3.7 8.8 1.0 N A:GLY763 3.8 10.5 1.0 O A:MET534 3.8 12.6 1.0 CAD A:2J9902 3.9 12.5 1.0 CA A:THR535 3.9 9.8 1.0 CB A:THR535 4.0 14.2 1.0 CAE A:2J9902 4.1 10.4 1.0 CAL A:2J9901 4.2 8.0 1.0 CAK A:2J9902 4.3 12.8 1.0 C A:MET534 4.3 10.6 1.0 N A:THR535 4.4 10.6 1.0 O A:HOH1137 4.5 12.9 1.0 CD A:PRO532 4.6 11.8 1.0 CA A:PRO532 4.6 9.2 1.0 CAL A:2J9902 4.7 9.2 1.0 C A:GLY763 4.7 10.8 1.0 CA A:LYS762 4.7 10.3 1.0 FAC A:2J9902 4.8 11.4 1.0 CAF A:2J9902 4.9 9.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 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 GLUK1 Ligand-Binding Domain in Complex with Kainate and Bpam-344 at 1.90 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F902 b:11.4 occ:1.00 FAC A:2J9902 0.0 11.4 1.0 CAK A:2J9902 1.4 12.8 1.0 CAD A:2J9902 2.4 12.5 1.0 CAF A:2J9902 2.4 9.7 1.0 CB B:PRO532 3.2 12.3 1.0 CG B:PRO532 3.2 12.4 1.0 O B:LYS762 3.3 10.4 1.0 CG2 B:THR535 3.4 8.1 1.0 CA B:GLY763 3.5 8.9 1.0 CAE A:2J9902 3.7 10.4 1.0 CAM A:2J9902 3.7 9.1 1.0 C B:LYS762 3.7 10.9 1.0 O B:MET534 3.8 11.6 1.0 N B:GLY763 3.8 10.2 1.0 CA B:THR535 3.9 9.4 1.0 CAD A:2J9901 3.9 9.3 1.0 CB B:THR535 4.0 9.0 1.0 CAE A:2J9901 4.1 11.2 1.0 CAL A:2J9902 4.2 9.2 1.0 C B:MET534 4.3 10.3 1.0 CAK A:2J9901 4.3 8.8 1.0 N B:THR535 4.3 7.6 1.0 O B:HOH1094 4.5 14.3 1.0 CD B:PRO532 4.6 11.7 1.0 C B:GLY763 4.7 11.6 1.0 CA B:PRO532 4.7 11.3 1.0 CA B:LYS762 4.7 10.9 1.0 CAL A:2J9901 4.7 8.0 1.0 FAC A:2J9901 4.8 11.3 1.0 CAF A:2J9901 4.9 8.9 1.0

A.P.Larsen, S.Fievre, K.Frydenvang, P.Francotte, B.Pirotte, J.S.Kastrup, C.Mulle. Identification and Structure-Function Study of Positive Allosteric Modulators of Kainate Receptors. Mol. Pharmacol. V. 91 576 2017.
ISSN: ESSN 1521-0111
PubMed: 28360094
DOI: 10.1124/MOL.116.107599