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Chlorine in PDB 3asx: Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid
Enzymatic activity of Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid
All present enzymatic activity of Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid:
2.5.1.21;
2.5.1.21;
Protein crystallography data
The structure of Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid, PDB code: 3asx
was solved by
H.Shimizu,
M.Suzuki,
S.Katakura,
K.Yamazaki,
N.Higashihashi,
M.Ichikawa,
A.Yokomizo,
M.Itoh,
K.Sugita,
H.Usui,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 76.70 / 2.00 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 87.069, 59.837, 85.447, 90.00, 116.66, 90.00 |
| R / Rfree (%) | 17.4 / 22.8 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid
(pdb code 3asx). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid, PDB code: 3asx:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid, PDB code: 3asx:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 3asx
Go back to
Chlorine Binding Sites List in 3asx
Chlorine binding site 1 out
of 2 in the Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 3asx
Go back to
Chlorine Binding Sites List in 3asx
Chlorine binding site 2 out
of 2 in the Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Human Squalene Synthase in Complex with 1-{4-[{4-Chloro-2-[(2- Chlorophenyl)(Hydroxy)Methyl]Phenyl}(2,2-Dimethylpropyl)Amino]-4- Oxobutanoyl}Piperidine-3-Carboxylic Acid within 5.0Å range:
|
Reference:
M.Ichikawa,
A.Yokomizo,
M.Itoh,
K.Sugita,
H.Usui,
H.Shimizu,
M.Suzuki,
K.Terayama,
A.Kanda.
Discovery of A New 2-Aminobenzhydrol Template For Highly Potent Squalene Synthase Inhibitors Bioorg.Med.Chem. V. 19 1930 2011.
ISSN: ISSN 0968-0896
PubMed: 21353782
DOI: 10.1016/J.BMC.2011.01.065
Page generated: Sat Jul 20 16:02:42 2024
ISSN: ISSN 0968-0896
PubMed: 21353782
DOI: 10.1016/J.BMC.2011.01.065
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