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Chlorine in PDB 7g7l: Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm, PDB code: 7g7l
was solved by
M.Stihle,
J.Benz,
D.Hunziker,
E.Martin-Rainer,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 45.87 / 1.62 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 84.116, 91.746, 120.492, 90, 90, 90 |
| R / Rfree (%) | 18.9 / 22.4 |
Other elements in 7g7l:
The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm also contains other interesting chemical elements:
| Zinc | (Zn) | 1 atom |
| Potassium | (K) | 1 atom |
| Calcium | (Ca) | 2 atoms |
| Sodium | (Na) | 1 atom |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm
(pdb code 7g7l). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm, PDB code: 7g7l:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm, PDB code: 7g7l:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 7g7l
Go back to
Chlorine Binding Sites List in 7g7l
Chlorine binding site 1 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 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 N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 7g7l
Go back to
Chlorine Binding Sites List in 7g7l
Chlorine binding site 2 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 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 2 of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 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 17:12:09 2025
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