Zinc in PDB 4x48: Crystal Structure of GLUR2 Ligand-Binding Core

The structure of Crystal Structure of GLUR2 Ligand-Binding Core, PDB code: 4x48 was solved by J.Pandit, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.67 / 1.89
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.759, 164.965, 47.363, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 19.7

The binding sites of Zinc atom in the Crystal Structure of GLUR2 Ligand-Binding Core (pdb code 4x48). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 5 binding sites of Zinc where determined in the Crystal Structure of GLUR2 Ligand-Binding Core, PDB code: 4x48:
Jump to Zinc binding site number: 1; 2; 3; 4; 5;

Zinc binding site 1 out of 5 in the Crystal Structure of GLUR2 Ligand-Binding Core


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of GLUR2 Ligand-Binding Core within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn802 b:35.4 occ:1.00 OE1 B:GLU678 1.8 32.3 1.0 OE1 A:GLU431 2.0 32.0 1.0 NE2 A:HIS435 2.3 40.9 1.0 CD B:GLU678 2.5 46.9 1.0 OE2 B:GLU678 2.5 39.8 1.0 CD A:GLU431 3.0 50.2 1.0 CD2 A:HIS435 3.2 40.7 1.0 OE2 A:GLU431 3.4 36.0 1.0 CE1 A:HIS435 3.4 41.5 1.0 CG B:GLU678 4.0 35.9 1.0 CD2 A:LEU753 4.0 34.6 1.0 CG A:GLU431 4.3 27.5 1.0 CG A:HIS435 4.4 39.6 1.0 N B:SER680 4.4 28.1 1.0 ND1 A:HIS435 4.5 41.9 1.0 O B:ALA677 4.5 29.7 1.0 CB A:GLU431 4.6 22.1 1.0 CB B:GLU678 4.8 31.8 1.0 O B:HOH1119 4.8 53.3 1.0 CB B:SER680 4.9 27.8 1.0 CA B:GLU678 4.9 29.9 1.0 CA B:SER680 4.9 26.3 1.0 C B:PRO679 5.0 34.0 1.0 CA B:PRO679 5.0 33.0 1.0

Zinc binding site 2 out of 5 in the Crystal Structure of GLUR2 Ligand-Binding Core


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of GLUR2 Ligand-Binding Core within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn802 b:40.1 occ:1.00 NE2 B:HIS412 1.9 37.9 1.0 OE2 B:GLU419 2.2 46.8 1.0 OE1 B:GLU419 2.7 36.2 1.0 CD B:GLU419 2.8 53.4 1.0 CE1 B:HIS412 2.8 38.1 1.0 CD2 B:HIS412 3.0 37.7 1.0 ND1 B:HIS412 4.0 39.1 1.0 CG B:HIS412 4.1 37.3 1.0 NZ B:LYS409 4.1 43.5 1.0 CD B:LYS409 4.1 36.8 1.0 CG B:GLU419 4.3 47.9 1.0 O B:GLU419 4.4 36.1 1.0 CD2 B:LEU415 4.7 61.3 1.0 CE B:LYS409 4.7 33.1 1.0

Zinc binding site 3 out of 5 in the Crystal Structure of GLUR2 Ligand-Binding Core


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of GLUR2 Ligand-Binding Core within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn803 b:43.6 occ:1.00 NE2 B:HIS435 2.0 42.5 1.0 OE1 B:GLU431 2.3 41.2 1.0 CD2 B:HIS435 2.9 42.5 1.0 CE1 B:HIS435 3.0 43.0 1.0 CD B:GLU431 3.3 51.3 1.0 CD2 B:LEU753 3.6 30.0 1.0 OE1 B:GLN756 3.7 57.9 1.0 OE2 B:GLU431 3.7 46.0 1.0 NZ B:LYS434 3.9 38.8 1.0 CE B:LYS434 4.0 39.3 1.0 CG B:HIS435 4.1 41.0 1.0 ND1 B:HIS435 4.1 43.3 1.0 O B:HOH955 4.1 57.3 1.0 CG B:GLU431 4.6 33.3 1.0 CD B:GLN756 4.7 58.4 1.0 CB B:GLU431 4.8 23.1 1.0 NE2 B:GLN756 4.9 49.5 1.0 O B:GLU431 5.0 28.6 1.0

Zinc binding site 4 out of 5 in the Crystal Structure of GLUR2 Ligand-Binding Core


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of GLUR2 Ligand-Binding Core within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn802 b:40.0 occ:1.00 OD2 C:ASP454 2.1 33.0 1.0 OD1 C:ASP454 2.6 35.5 1.0 CG C:ASP454 2.7 31.9 1.0 OD2 C:ASP456 4.0 68.6 1.0 CB C:ASP454 4.2 32.4 1.0 CB C:ASP456 4.6 48.8 1.0 O C:HOH911 4.8 48.8 1.0 CG C:ASP456 4.8 63.9 1.0 N C:ASP456 5.0 44.3 1.0

Zinc binding site 5 out of 5 in the Crystal Structure of GLUR2 Ligand-Binding Core


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Crystal Structure of GLUR2 Ligand-Binding Core within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn803 b:80.0 occ:1.00 OE1 C:GLU431 2.1 58.5 1.0 NE2 C:HIS435 2.3 65.6 1.0 CD C:GLU431 3.1 63.4 1.0 CD2 C:HIS435 3.2 64.6 1.0 CE1 C:HIS435 3.3 65.7 1.0 OE2 C:GLU431 3.5 58.5 1.0 NZ C:LYS434 3.5 88.7 1.0 CE C:LYS434 3.8 76.0 1.0 CD2 C:LEU753 3.9 39.5 1.0 OE1 C:GLN756 4.2 53.5 1.0 CG C:HIS435 4.4 62.0 1.0 CG C:GLU431 4.4 46.5 1.0 ND1 C:HIS435 4.5 65.3 1.0 CB C:GLU431 4.8 36.5 1.0

C.L.Shaffer, N.C.Patel, J.B.Schwarz, R.J.Scialis, Y.Wei, X.J.Hou, L.Xie, K.Karki, D.Bryce, S.M.Osgood, W.E.Hoffmann, J.T.Lazzaro, C.Chang, D.F.Mcginnis, S.M.Lotarski, J.Liu, R.Obach, M.L.Weber, L.M.Chen, K.R.Zasadny, P.A.Seymour, C.Schmidt, M.Hajos, R.S.Hurst, J.Pandit, C.J.O'donnell. The Discovery and Characterization of the Alpha-Amino-3-Hydroxy-5-Methyl-4-Isoxazolepropionic Acid (Ampa) Receptor Potentiator N-{(3S,4S)-4-[4-(5-Cyano-2-Thienyl) Phenoxy]Tetrahydrofuran-3-Yl}Propane-2-Sulfonamide (Pf-04958242). J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25905800
DOI: 10.1021/ACS.JMEDCHEM.5B00300