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Fluorine in PDB 7g3c: Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm, PDB code: 7g3c
was solved by
M.Stihle,
J.Benz,
D.Hunziker,
P.Mattei,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 45.73 / 1.68 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 83.71, 91.46, 119.21, 90, 90, 90 |
| R / Rfree (%) | 17.3 / 20.5 |
Other elements in 7g3c:
The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm also contains other interesting chemical elements:
| Calcium | (Ca) | 2 atoms |
| Sodium | (Na) | 2 atoms |
| Zinc | (Zn) | 1 atom |
| Chlorine | (Cl) | 3 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm
(pdb code 7g3c). 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 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm, PDB code: 7g3c:
In total only one binding site of Fluorine was determined in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm, PDB code: 7g3c:
Fluorine binding site 1 out of 1 in 7g3c
Go back to
Fluorine Binding Sites List in 7g3c
Fluorine binding site 1 out
of 1 in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 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 17:51:55 2025
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