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Chlorine in PDB 7g3k: Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm, PDB code: 7g3k
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) | 71.67 / 1.61 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 83.038, 90.552, 117.24, 90, 90, 90 |
| R / Rfree (%) | 16.8 / 20.4 |
Other elements in 7g3k:
The structure of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm also contains other interesting chemical elements:
| Potassium | (K) | 1 atom |
| Zinc | (Zn) | 1 atom |
| Sodium | (Na) | 1 atom |
| Calcium | (Ca) | 2 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm
(pdb code 7g3k). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm, PDB code: 7g3k:
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm, PDB code: 7g3k:
Chlorine binding site 1 out of 1 in 7g3k
Go back to
Chlorine Binding Sites List in 7g3k
Chlorine binding site 1 out
of 1 in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm
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 Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 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: Sat Feb 8 16:51:14 2025
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