Arsenic 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:

Fluorine	(F)	3 atoms
Zinc	(Zn)	10 atoms

The binding sites of Arsenic 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 Arsenic atom.
In total only one binding site of Arsenic was 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:

Arsenic binding site 1 out of 1 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 Arsenic with other atoms in the As 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:As313 b:24.6 occ:0.79 AS A:CAC313 0.0 24.6 0.8 O2 A:CAC313 1.7 28.1 0.8 O1 A:CAC313 1.7 18.6 0.8 C1 A:CAC313 2.0 18.7 0.8 C2 A:CAC313 2.0 22.8 0.8 ZN B:ZN305 3.3 17.7 1.0 ZN A:ZN311 3.3 23.7 0.5 OXT A:ACT305 3.4 36.9 1.0 CB A:SER168 3.8 17.9 1.0 NE2 B:HIS46 3.9 17.3 1.0 OG A:SER168 3.9 17.2 1.0 OE2 A:GLU166 4.0 21.1 1.0 CE1 B:HIS46 4.1 25.0 1.0 CD B:LYS45 4.3 32.2 1.0 O A:HOH423 4.4 17.5 1.0 CA A:SER168 4.4 16.3 1.0 C A:ACT305 4.4 33.4 1.0 OE1 A:GLU166 4.6 20.3 1.0 O A:ACT305 4.6 31.8 1.0 O A:HOH655 4.7 29.6 1.0 CD A:GLU166 4.7 21.5 1.0 OE1 B:GLU42 4.7 17.0 1.0 CD2 B:HIS46 4.7 17.4 1.0 CG B:LYS45 4.8 30.2 1.0 O A:HOH623 4.8 37.2 1.0 O A:ALA165 4.8 15.6 1.0 N A:SER168 4.9 15.7 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