Chlorine in PDB 6yk3: Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A

The structure of Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A, PDB code: 6yk3 was solved by K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.54 / 1.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.351, 96.826, 48.538, 90.00, 90.00, 90.00
R / Rfree (%)	11.1 / 14

The binding sites of Chlorine atom in the Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A (pdb code 6yk3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A, PDB code: 6yk3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:36.7 occ:0.84 N A:THR5 3.1 11.0 1.0 OG1 A:THR5 3.5 15.1 1.0 CA A:LYS4 3.7 14.2 1.0 CB A:THR5 3.8 12.2 1.0 C A:LYS4 3.9 12.7 1.0 CB A:LYS4 4.0 16.0 1.0 CA A:THR5 4.0 10.2 1.0 O A:HOH426 4.1 34.3 1.0 CG A:LYS4 4.3 17.3 1.0 O A:HOH561 4.5 19.6 1.0 O A:ASN3 4.8 18.1 1.0 N A:LYS4 4.9 14.2 1.0 O A:THR5 5.0 10.5 1.0

Chlorine binding site 2 out of 2 in the Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Ampa Receptor GLUA2O Ligand-Binding Domain (S1S2J) in Complex with the Compound ( S) - 1- [2'-Amino-2'-Carboxyethyl]-5 ,7- Dihydropyrrolo[3,4-D]Pyrimidin-2,4(1H,3H)-Dione at Resolution 1.20A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl312 b:29.1 occ:0.75 N A:MET19 3.0 7.0 1.0 O A:HOH594 3.0 13.2 1.0 O A:HOH817 3.0 30.5 0.8 CA A:MET18 3.5 6.3 0.4 CA A:MET18 3.5 5.8 0.6 C A:MET18 3.7 6.1 1.0 CB A:MET18 3.8 9.0 0.4 CB A:MET19 3.8 10.1 0.2 CA A:MET19 4.0 7.9 0.2 CB A:MET18 4.0 7.6 0.6 CA A:MET19 4.0 7.5 0.8 CB A:MET19 4.1 10.1 0.8 CG A:MET19 4.2 10.0 0.8 O A:HOH487 4.2 36.1 1.0 CG A:MET19 4.2 11.5 0.2 O A:MET19 4.3 9.5 1.0 CG A:MET18 4.4 9.8 0.4 CD2 A:LEU12 4.5 12.5 1.0 C A:MET19 4.7 7.2 1.0 CD1 A:LEU12 4.7 11.9 1.0 O A:HOH722 4.7 37.6 1.0 CG A:MET18 4.8 7.9 0.6 O A:VAL17 4.8 5.9 1.0 N A:MET18 4.8 5.2 1.0 CB A:LEU12 4.9 6.7 1.0 O A:MET18 4.9 7.0 1.0 CG A:LEU12 5.0 8.4 1.0

K.Frydenvang, D.S.Pickering, G.U.Kshirsagar, G.Chemi, S.Gemma, D.Sprogoe, A.M.KæRn, S.Brogi, G.Campiani, S.Butini, J.S.Kastrup. The Ionotropic Glutamate Receptor GLUA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci 2020.
ISSN: ESSN 1948-7193
PubMed: 32437601
DOI: 10.1021/ACSCHEMNEURO.0C00195