Fluorine in PDB 4n07: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution, PDB code: 4n07 was solved by A.B.Noerholm, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.48 / 1.87
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	113.904, 164.034, 47.284, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.1

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution also contains other interesting chemical elements:

Arsenic	(As)	1 atom
Zinc	(Zn)	10 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-344 at 1.87 A Resolution (pdb code 4n07). 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 of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution, PDB code: 4n07:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 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-344 at 1.87 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:13.5 occ:1.00 FAC A:2J9301 0.0 13.5 1.0 CAK A:2J9301 1.4 12.8 1.0 CAD A:2J9301 2.4 12.3 1.0 CAF A:2J9301 2.4 12.3 1.0 CAE A:2J9301 3.7 11.6 1.0 CAM A:2J9301 3.7 13.0 1.0 CAL A:2J9301 4.2 13.6 1.0 O A:HOH660 5.0 21.1 0.5

Fluorine binding site 2 out of 3 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 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-344 at 1.87 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:16.4 occ:1.00 FAC B:2J9301 0.0 16.4 1.0 CAK B:2J9301 1.4 16.4 1.0 CAD B:2J9301 2.4 16.2 1.0 CAF B:2J9301 2.4 18.1 1.0 CB B:PRO105 3.1 13.7 1.0 CG B:PRO105 3.2 11.5 1.0 OG B:SER108 3.3 15.8 0.3 O B:LYS218 3.4 12.2 1.0 CA B:GLY219 3.4 12.1 1.0 CA B:SER108 3.6 16.6 0.7 CAD C:2J9301 3.7 14.6 1.0 CAM B:2J9301 3.7 13.5 1.0 CA B:SER108 3.7 16.6 0.3 CB B:SER108 3.7 15.8 0.7 CAE B:2J9301 3.7 15.3 1.0 O B:MET107 3.7 15.5 1.0 CAE C:2J9301 3.7 17.0 1.0 C B:LYS218 3.9 14.6 1.0 CB B:SER108 3.9 16.1 0.3 N B:GLY219 4.0 14.7 1.0 N B:SER108 4.0 13.8 1.0 C B:MET107 4.1 15.4 1.0 CAL B:2J9301 4.2 16.3 1.0 CAK C:2J9301 4.2 15.5 1.0 CAL C:2J9301 4.3 13.6 1.0 CA B:PRO105 4.6 11.7 1.0 CAG C:2J9301 4.6 14.7 1.0 C B:GLY219 4.6 15.2 1.0 CD B:PRO105 4.7 13.9 1.0 O B:HOH401 4.7 16.0 1.0 CAF C:2J9301 4.8 13.3 1.0 FAC C:2J9301 4.8 16.0 1.0 CAM C:2J9301 4.8 12.2 1.0 OG B:SER108 4.9 14.8 0.7 C B:SER108 5.0 15.8 1.0 NAO C:2J9301 5.0 14.8 1.0 N B:TYR220 5.0 14.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:16.0 occ:1.00 FAC C:2J9301 0.0 16.0 1.0 CAK C:2J9301 1.4 15.5 1.0 CAD C:2J9301 2.4 14.6 1.0 CAF C:2J9301 2.4 13.3 1.0 CB C:PRO105 3.1 16.2 1.0 OG C:SER108 3.3 19.2 0.5 CG C:PRO105 3.3 13.5 1.0 CA C:GLY219 3.4 12.6 1.0 O C:LYS218 3.4 12.3 1.0 CAE C:2J9301 3.7 17.0 1.0 CAD B:2J9301 3.7 16.2 1.0 CA C:SER108 3.7 17.6 0.5 CAM C:2J9301 3.7 12.2 1.0 O C:MET107 3.7 16.1 1.0 CA C:SER108 3.7 17.6 0.5 CAE B:2J9301 3.7 15.3 1.0 CB C:SER108 3.9 17.6 0.5 C C:LYS218 3.9 14.5 1.0 CB C:SER108 3.9 17.6 0.5 N C:GLY219 3.9 13.7 1.0 N C:SER108 4.1 12.7 1.0 C C:MET107 4.1 17.6 1.0 CAL C:2J9301 4.2 13.6 1.0 CAK B:2J9301 4.2 16.4 1.0 CAL B:2J9301 4.3 16.3 1.0 CA C:PRO105 4.6 13.8 1.0 C C:GLY219 4.6 17.1 1.0 O C:HOH405 4.7 16.5 1.0 CAG B:2J9301 4.7 16.7 1.0 CD C:PRO105 4.7 12.3 1.0 FAC B:2J9301 4.8 16.4 1.0 CAF B:2J9301 4.8 18.1 1.0 CAM B:2J9301 4.8 13.5 1.0 C C:SER108 5.0 17.0 1.0 N C:TYR220 5.0 13.6 1.0

A.B.Nrholm, P.Francotte, L.Olsen, C.Krintel, K.Frydenvang, E.Goffin, S.Challal, L.Danober, I.Botez-Pop, P.Lestage, B.Pirotte, J.S.Kastrup. Synthesis, Pharmacological and Structural Characterization, and Thermodynamic Aspects of GLUA2-Positive Allosteric Modulators with A 3,4-Dihydro-2H-1,2,4-Benzothiadiazine 1,1-Dioxide Scaffold. J.Med.Chem. V. 56 8736 2013.
ISSN: ISSN 0022-2623
PubMed: 24131202
DOI: 10.1021/JM4012092