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Chlorine in PDB 7g2z: Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm, PDB code: 7g2z
was solved by
M.Stihle,
J.Benz,
D.Hunziker,
R.Billedeau,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 45.90 / 1.96 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 83.964, 91.79, 119.828, 90, 90, 90 |
| R / Rfree (%) | 19.9 / 24.8 |
Other elements in 7g2z:
The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm also contains other interesting chemical elements:
| Zinc | (Zn) | 1 atom |
| Sodium | (Na) | 2 atoms |
| Calcium | (Ca) | 1 atom |
| Fluorine | (F) | 1 atom |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm
(pdb code 7g2z). 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 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm, PDB code: 7g2z:
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm, PDB code: 7g2z:
Chlorine binding site 1 out of 1 in 7g2z
Go back to
Chlorine Binding Sites List in 7g2z
Chlorine binding site 1 out
of 1 in the Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 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 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 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 16:48:59 2025
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