Chlorine in PDB 6q60: Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution, PDB code: 6q60 was solved by S.Moellerud, P.Temperini, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.16 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.344, 122.254, 47.351, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.5

The binding sites of Chlorine atom in the Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution (pdb code 6q60). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution, PDB code: 6q60:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:52.1 occ:1.00 H A:ASN22 2.3 20.6 1.0 O A:HOH744 2.5 37.2 1.0 N A:ASN22 3.1 17.2 1.0 HA A:LYS21 3.2 19.1 1.0 O A:HOH597 3.2 19.1 1.0 HD2 A:HIS23 3.4 17.6 1.0 HA A:ASN22 3.5 20.7 1.0 CA A:ASN22 3.8 17.2 1.0 H A:HIS23 3.9 17.1 1.0 CA A:LYS21 4.0 15.9 1.0 HD3 A:LYS21 4.0 64.7 1.0 C A:LYS21 4.0 16.7 1.0 CD2 A:HIS23 4.0 14.7 1.0 O A:HOH732 4.1 52.6 1.0 O A:LYS20 4.3 15.9 1.0 NE2 A:HIS23 4.4 17.8 1.0 O A:HOH609 4.4 38.8 1.0 N A:HIS23 4.5 14.4 1.0 O A:HOH480 4.5 41.0 1.0 HD2 A:LYS21 4.5 64.7 1.0 HB3 A:LYS21 4.5 24.1 1.0 OD1 A:ASN22 4.6 21.4 1.0 C A:ASN22 4.7 16.6 1.0 CD A:LYS21 4.7 53.9 1.0 CB A:LYS21 4.8 20.1 1.0 H A:GLU24 4.8 18.7 1.0 HG3 A:GLU24 4.9 24.5 1.0 N A:LYS21 5.0 14.2 1.0

Chlorine binding site 2 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:54.6 occ:1.00 H A:ALA153 2.5 37.2 1.0 HA A:ILE152 3.0 31.4 1.0 HG23 A:ILE152 3.3 36.5 1.0 N A:ALA153 3.3 31.0 1.0 HB2 A:ALA153 3.5 36.6 1.0 HB3 A:ALA153 3.7 36.6 1.0 O A:HOH644 3.9 28.8 1.0 CA A:ILE152 3.9 26.2 1.0 HD13 A:ILE152 3.9 40.3 1.0 O A:HOH771 3.9 41.4 1.0 CB A:ALA153 4.0 30.5 1.0 CG2 A:ILE152 4.1 30.4 1.0 HD12 A:ILE152 4.1 40.3 1.0 C A:ILE152 4.1 28.8 1.0 HG22 A:ILE152 4.2 36.5 1.0 CA A:ALA153 4.3 27.5 1.0 CD1 A:ILE152 4.5 33.6 1.0 CB A:ILE152 4.5 25.6 1.0 O A:LYS151 4.5 30.1 1.0 HA A:ALA153 4.8 33.0 1.0 HB1 A:ALA153 4.9 36.6 1.0 HG21 A:ILE152 4.9 36.5 1.0 H A:VAL154 4.9 32.1 1.0 N A:ILE152 5.0 27.9 1.0

Chlorine binding site 3 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(2-Methyl-5-Hydroxy-2H-1,2,3-Triazol-4-Yl) Propanoic Acid at 1.55 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl310 b:45.6 occ:1.00 H B:THR5 2.3 24.8 1.0 HG1 B:THR5 2.6 28.0 1.0 HG3 B:LYS4 2.9 42.0 1.0 HA B:LYS4 3.0 29.1 1.0 N B:THR5 3.1 20.7 1.0 OG1 B:THR5 3.4 23.3 1.0 HB B:THR5 3.4 24.4 1.0 HG2 B:LYS4 3.7 42.0 1.0 CG B:LYS4 3.7 35.0 1.0 CA B:LYS4 3.7 24.3 1.0 CB B:THR5 3.8 20.4 1.0 C B:LYS4 3.9 21.6 1.0 CA B:THR5 4.1 17.4 1.0 CB B:LYS4 4.2 26.0 1.0 O B:HOH518 4.3 26.9 1.0 HE3 B:LYS4 4.6 52.5 1.0 HB2 B:LYS4 4.7 31.2 1.0 HA B:THR5 4.7 20.9 1.0 O B:ASN3 4.8 25.2 1.0 CD B:LYS4 4.9 41.8 1.0 N B:LYS4 5.0 20.3 1.0

S.Sainas, P.Temperini, J.C.Farnsworth, F.Yi, S.Mollerud, A.A.Jensen, B.Nielsen, A.Passoni, J.S.Kastrup, K.B.Hansen, D.Boschi, D.S.Pickering, R.P.Clausen, M.L.Lolli. Use of the 4-Hydroxytriazole Moiety As A Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands. J.Med.Chem. V. 62 4467 2019.
ISSN: ISSN 0022-2623
PubMed: 30943028
DOI: 10.1021/ACS.JMEDCHEM.8B01986