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Calcium in PDB 7g3q: Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm, PDB code: 7g3q
was solved by
M.Stihle,
J.Benz,
D.Hunziker,
L.Green,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 68.94 / 1.78 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 84.014, 91.722, 120.119, 90, 90, 90 |
| R / Rfree (%) | 18 / 22.5 |
Other elements in 7g3q:
The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm also contains other interesting chemical elements:
| Sodium | (Na) | 1 atom |
| Chlorine | (Cl) | 3 atoms |
| Zinc | (Zn) | 1 atom |
| Potassium | (K) | 1 atom |
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm
(pdb code 7g3q). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm, PDB code: 7g3q:
Jump to Calcium binding site number: 1; 2;
In total 2 binding sites of Calcium where determined in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm, PDB code: 7g3q:
Jump to Calcium binding site number: 1; 2;
Calcium binding site 1 out of 2 in 7g3q
Go back to
Calcium Binding Sites List in 7g3q
Calcium binding site 1 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm within 5.0Å range:
|
Calcium binding site 2 out of 2 in 7g3q
Go back to
Calcium Binding Sites List in 7g3q
Calcium binding site 2 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm within 5.0Å range:
|
Reference:
D.Hunziker,
S.C.Joachim,
C.Ullmer,
M.G.Rudolph.
Crystal Structure of A Rat Autotaxin Complex To Be Published.
Page generated: Wed Jul 9 22:22:15 2025
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