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Atomistry » Fluorine » PDB 7g2p-7g64 » 7g2z | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 7g2p-7g64 » 7g2z » |
Fluorine 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 MicromEnzymatic 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; 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:
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:
Fluorine Binding Sites:
The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine 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: Fluorine binding site 1 out of 1 in 7g2zGo back to![]() ![]()
Fluorine 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
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 17:51:54 2025
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