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Chlorine in PDB 1wuy: Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site

Enzymatic activity of Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site

All present enzymatic activity of Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site:
2.4.1.1;

Protein crystallography data

The structure of Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site, PDB code: 1wuy was solved by N.G.Oikonomakos, M.N.Kosmopoulou, E.D.Chrysina, D.D.Leonidas, T.Klabunde, K.U.Wendt, E.Defossa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.36 / 2.26
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.578, 128.578, 116.043, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site (pdb code 1wuy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site, PDB code: 1wuy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 1wuy

Go back to Chlorine Binding Sites List in 1wuy
Chlorine binding site 1 out of 3 in the Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl930

b:36.7
occ:1.00
 CL1 A:BN3930 0.0 36.7 1.0
C1 A:BN3930 1.7 37.0 1.0
C2 A:BN3930 2.7 36.4 1.0
C6 A:BN3930 2.8 37.2 1.0
C7 A:BN3930 3.1 38.2 1.0
O1 A:BN3930 3.3 41.2 1.0
O A:TRP67 3.4 26.5 1.0
CD1 A:TRP67 3.4 20.3 1.0
CG A:TRP67 3.4 21.6 1.0
CG A:GLN71 3.5 27.7 1.0
C A:TRP67 3.6 26.4 1.0
NE1 A:TRP67 3.7 20.6 1.0
CD2 A:TRP67 3.7 21.2 1.0
N A:ILE68 3.8 27.6 1.0
CE2 A:TRP67 3.9 20.0 1.0
CB A:TRP67 3.9 24.2 1.0
CA A:ILE68 3.9 26.9 1.0
C3 A:BN3930 4.0 36.3 1.0
N1 A:BN3930 4.0 41.0 1.0
C5 A:BN3930 4.1 35.2 1.0
CB A:GLN71 4.1 27.3 1.0
CA A:TRP67 4.3 26.3 1.0
O A:HOH1185 4.3 30.0 1.0
CG1 A:ILE68 4.4 22.4 1.0
CE3 A:TRP67 4.5 21.9 1.0
C4 A:BN3930 4.6 33.8 1.0
CZ2 A:TRP67 4.7 20.8 1.0
CD A:GLN71 4.8 31.1 1.0
CB A:ILE68 4.9 24.4 1.0

Chlorine binding site 2 out of 3 in 1wuy

Go back to Chlorine Binding Sites List in 1wuy
Chlorine binding site 2 out of 3 in the Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl930

b:39.2
occ:1.00
 CL2 A:BN3930 0.0 39.2 1.0
C3 A:BN3930 1.7 36.3 1.0
C4 A:BN3930 2.7 33.8 1.0
C2 A:BN3930 2.7 36.4 1.0
CG A:LYS191 3.2 36.0 1.0
CB A:LYS191 3.4 34.4 1.0
CH2 A:TRP67 3.7 22.6 1.0
CZ3 A:TRP67 3.8 21.6 1.0
CD A:ARG193 3.8 37.5 1.0
C5 A:BN3930 4.0 35.2 1.0
C1 A:BN3930 4.0 37.0 1.0
CB A:ASP227 4.2 21.9 1.0
CD A:LYS191 4.3 41.0 1.0
NE A:ARG193 4.3 37.9 1.0
CZ2 A:TRP67 4.4 20.8 1.0
CE3 A:TRP67 4.5 21.9 1.0
C6 A:BN3930 4.5 37.2 1.0
OD1 A:ASP227 4.6 23.8 1.0
O A:LYS191 4.7 27.4 1.0
CA A:LYS191 4.7 29.2 1.0
CG A:ARG193 4.8 34.8 1.0
CZ A:ARG193 4.8 41.4 1.0
O A:ASP227 4.8 23.9 1.0
NH1 A:ARG193 4.9 41.6 1.0
CG A:ASP227 4.9 22.2 1.0
C A:LYS191 5.0 28.5 1.0

Chlorine binding site 3 out of 3 in 1wuy

Go back to Chlorine Binding Sites List in 1wuy
Chlorine binding site 3 out of 3 in the Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystallographic Studies on Acyl Ureas, A New Class of Inhibitors of Glycogen Phosphorylase. Broad Specificity of the Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl930

b:51.5
occ:1.00
 CL3 A:BN3930 0.0 51.5 1.0
C14 A:BN3930 1.7 52.5 1.0
C13 A:BN3930 2.7 56.0 1.0
C9 A:BN3930 2.8 53.0 1.0
N2 A:BN3930 3.0 49.3 1.0
O1 A:BN3930 3.5 41.2 1.0
O A:GLN71 3.7 30.9 1.0
C A:GLN71 3.8 29.5 1.0
CB A:GLN71 3.9 27.3 1.0
N A:GLN72 4.0 32.5 1.0
C12 A:BN3930 4.0 59.3 1.0
CA A:GLN72 4.1 35.1 1.0
C10 A:BN3930 4.1 54.7 1.0
C8 A:BN3930 4.4 44.5 1.0
CA A:GLN71 4.5 28.2 1.0
C11 A:BN3930 4.5 57.2 1.0
C7 A:BN3930 4.6 38.2 1.0
CB A:GLN72 4.7 38.4 1.0
O A:HOH1185 4.8 30.0 1.0
CB A:TYR75 4.8 48.1 1.0
N1 A:BN3930 4.9 41.0 1.0
O A:HOH1163 4.9 55.2 1.0

Reference:

N.G.Oikonomakos, M.N.Kosmopoulou, E.D.Chrysina, D.D.Leonidas, I.D.Kostas, K.U.Wendt, T.Klabunde, E.Defossa. Crystallographic Studies on Acyl Ureas, A New Class of Glycogen Phosphorylase Inhibitors, As Potential Antidiabetic Drugs Protein Sci. V. 14 1760 2005.
ISSN: ISSN 0961-8368
PubMed: 15987904
DOI: 10.1110/PS.051432405
Page generated: Sat Jul 20 03:46:27 2024

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