Chlorine in PDB 6q54: Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 A Resolution

Protein crystallography data

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 A Resolution, PDB code: 6q54 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) 43.95 / 1.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 98.331, 121.738, 47.134, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 16.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Agonist (S)-2-Amino-3-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 A Resolution (pdb code 6q54). 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-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 A Resolution, PDB code: 6q54:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6q54

Go back to Chlorine Binding Sites List in 6q54
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-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 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-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl310

b:50.6
occ:1.00
H A:ALA153 2.7 30.9 1.0
HA A:ILE152 3.3 29.0 1.0
HG23 A:ILE152 3.3 31.2 1.0
N A:ALA153 3.6 25.7 1.0
HB2 A:ALA153 3.7 34.7 1.0
HB3 A:ALA153 3.9 34.7 1.0
O A:HOH661 3.9 26.5 1.0
CA A:ILE152 4.1 24.1 1.0
CB A:ALA153 4.2 28.9 1.0
CG2 A:ILE152 4.2 26.0 1.0
HG12 A:ILE152 4.2 33.1 1.0
C A:ILE152 4.3 24.3 1.0
HG22 A:ILE152 4.4 31.2 1.0
CA A:ALA153 4.5 25.4 1.0
CB A:ILE152 4.6 25.7 1.0
O A:LYS151 4.9 26.4 1.0
HG21 A:ILE152 4.9 31.2 1.0
CG1 A:ILE152 4.9 27.6 1.0

Chlorine binding site 2 out of 3 in 6q54

Go back to Chlorine Binding Sites List in 6q54
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-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 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-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl311

b:60.7
occ:1.00
H A:ALA124 2.3 23.1 1.0
O A:HOH659 2.7 39.3 1.0
HA A:SER123 2.8 26.1 1.0
HB2 A:SER123 3.0 28.6 1.0
N A:ALA124 3.1 19.2 1.0
O A:HOH621 3.4 26.8 1.0
CA A:SER123 3.5 21.8 1.0
H A:GLY213 3.5 23.6 1.0
HA3 A:GLY212 3.5 27.3 1.0
HB3 A:ALA124 3.6 24.4 1.0
CB A:SER123 3.6 23.9 1.0
HB2 A:ALA124 3.7 24.4 1.0
C A:SER123 3.8 19.8 1.0
O A:GLY213 3.9 22.2 1.0
HB3 A:SER123 4.0 28.6 1.0
CB A:ALA124 4.0 20.3 1.0
HD12 A:ILE113 4.0 22.7 1.0
N A:GLY213 4.1 19.6 1.0
HD11 A:LEU215 4.1 28.1 1.0
HD12 A:LEU215 4.1 28.1 1.0
CA A:ALA124 4.1 19.6 1.0
HD11 A:ILE113 4.1 22.7 1.0
CA A:GLY212 4.3 22.8 1.0
H A:GLU125 4.3 25.4 1.0
HA2 A:GLY212 4.4 27.3 1.0
HG A:LEU215 4.5 25.5 1.0
CD1 A:LEU215 4.5 23.4 1.0
CD1 A:ILE113 4.5 18.9 1.0
C A:GLY212 4.6 22.6 1.0
O A:HOH736 4.6 42.9 1.0
O A:GLU122 4.7 26.2 1.0
HA A:ALA124 4.7 23.5 1.0
C A:GLY213 4.8 19.5 1.0
N A:SER123 4.8 23.0 1.0
OG A:SER123 4.8 25.1 1.0
CA A:GLY213 4.9 19.6 1.0
HB1 A:ALA124 4.9 24.4 1.0
HA3 A:GLY213 5.0 23.6 1.0
N A:GLU125 5.0 21.2 1.0

Chlorine binding site 3 out of 3 in 6q54

Go back to Chlorine Binding Sites List in 6q54
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-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 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-(1-Ethyl-4-Hydroxy-1H-1,2,3-Triazol-5-Yl) Propanoic Acid at 1.4 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl312

b:49.0
occ:1.00
HD22 A:ASN252 2.5 28.6 1.0
O A:HOH571 3.0 23.1 1.0
HB2 A:ASN252 3.1 19.3 1.0
O A:HOH674 3.3 43.3 1.0
ND2 A:ASN252 3.3 23.9 1.0
HA A:LYS249 3.4 17.2 1.0
HG2 A:LYS249 3.4 34.9 1.0
HB3 A:ASN252 3.6 19.3 1.0
CB A:ASN252 3.7 16.1 1.0
HD21 A:ASN252 3.9 28.6 1.0
CG A:ASN252 4.0 20.5 1.0
CA A:LYS249 4.3 14.4 1.0
O A:HOH731 4.4 44.9 1.0
CG A:LYS249 4.4 29.1 1.0
O A:HOH691 4.5 29.4 1.0
HE3 A:LYS249 4.5 62.3 1.0
HZ2 A:LYS249 4.6 67.6 1.0
O A:LYS249 4.8 12.7 1.0
CB A:LYS249 4.9 18.9 1.0
HG3 A:LYS249 4.9 34.9 1.0
O A:ASP248 5.0 13.6 1.0

Reference:

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
Page generated: Sat Dec 12 13:32:40 2020

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