Chlorine in PDB 8s65: 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors

Enzymatic activity of 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors

All present enzymatic activity of 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors:
1.1.1.267;

Protein crystallography data

The structure of 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors, PDB code: 8s65 was solved by F.Mazzone, A.Hoeppner, J.Reiners, V.Applegate, M.Abdullaziz, J.Gottstein, M.Wesemann, T.Kurz, S.H.Smits, K.Pfeffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.50 / 2.56
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 159.524, 159.524, 75.873, 90, 90, 120
R / Rfree (%) 19.4 / 22.5

Other elements in 8s65:

The structure of 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors (pdb code 8s65). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors, PDB code: 8s65:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8s65

Go back to Chlorine Binding Sites List in 8s65
Chlorine binding site 1 out of 2 in the 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:113.7
occ:1.00
 HG21 A:THR172 2.4 107.2 1.0
HG22 A:THR172 2.8 107.2 1.0
H A:LEU175 3.0 80.3 1.0
CG2 A:THR172 3.0 89.5 1.0
O A:LEU175 3.1 60.5 1.0
HB3 A:LEU175 3.4 84.7 1.0
HG23 A:THR172 3.6 107.2 1.0
N A:LEU175 3.6 67.1 1.0
HA A:GLU181 3.8 146.8 1.0
C A:LEU175 4.0 63.4 1.0
HA3 A:GLY174 4.1 88.1 1.0
O A:GLN180 4.1 109.2 1.0
CA A:LEU175 4.1 71.7 1.0
CB A:LEU175 4.2 70.8 1.0
OG1 A:THR172 4.2 102.1 1.0
CB A:THR172 4.2 87.2 1.0
H A:GLY174 4.4 106.4 1.0
C A:GLN180 4.4 124.3 1.0
N A:GLU181 4.5 131.6 1.0
C A:GLY174 4.5 76.5 1.0
HB A:THR172 4.5 104.4 1.0
CA A:GLU181 4.5 122.5 1.0
HB3 A:GLU181 4.6 147.0 1.0
CA A:GLY174 4.7 73.5 1.0
HB2 A:LEU175 4.8 84.7 1.0
HB2 A:GLN180 4.8 154.4 1.0
H A:GLU181 4.8 157.8 1.0
HG A:LEU175 4.9 71.6 1.0
N A:GLY174 4.9 88.8 1.0
HG1 A:THR172 5.0 122.3 1.0

Chlorine binding site 2 out of 2 in 8s65

Go back to Chlorine Binding Sites List in 8s65
Chlorine binding site 2 out of 2 in the 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Compounds: Crystal Structure, Biochemical Characterization and Biological Evaluation of Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:116.4
occ:1.00
 HZ2 B:LYS472 3.2 142.7 1.0
HZ3 B:LYS472 3.3 142.7 1.0
HZ1 B:LYS472 3.3 142.7 1.0
NZ B:LYS472 3.4 119.1 1.0
HA B:ILE423 4.1 131.1 1.0
C B:ILE423 4.1 113.0 1.0
O B:ILE423 4.2 104.9 1.0
O B:LYS421 4.2 133.6 1.0
N B:GLY424 4.3 113.9 1.0
O B:GLU422 4.5 120.0 1.0
CA B:ILE423 4.5 109.4 1.0
C B:GLU422 4.5 126.6 1.0
HA2 B:GLY424 4.5 126.6 1.0
N B:ILE423 4.6 126.6 1.0
H B:GLY424 4.6 136.6 1.0
HA3 B:GLY424 4.7 126.6 1.0
C B:LYS421 4.8 127.7 1.0
CA B:GLY424 4.8 105.6 1.0
HA B:LYS421 4.9 157.7 1.0
CE B:LYS472 4.9 125.0 1.0
H B:ILE423 4.9 151.7 1.0

Reference:

F.Mazzone, A.Hoeppner, J.Reiners, C.G.W.Gertzen, V.Applegate, M.A.Abdullaziz, J.Gottstein, D.Degrandi, M.Wesemann, T.Kurz, S.H.Smits, K.Pfeffer. 1-Deoxy-D-Xylulose 5-Phosphate Reductoisomerase (Dxr) As Target For Anti Toxoplasma Gondii Agents: Crystal Structure, Biochemical Characterisation and Biological Evaluation of Inhibitors. Biochem.J. 2024.
ISSN: ESSN 1470-8728
PubMed: 39105673
DOI: 10.1042/BCJ20240110
Page generated: Sat Sep 28 19:29:47 2024

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