Chlorine »
PDB 7g6p-7g7v »
7g6x »
Chlorine in PDB 7g6x: Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm, PDB code: 7g6x
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) | 45.97 / 1.54 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 84.076, 91.944, 119.761, 90, 90, 90 |
| R / Rfree (%) | 18.2 / 21.3 |
Other elements in 7g6x:
The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm also contains other interesting chemical elements:
| Calcium | (Ca) | 2 atoms |
| Sodium | (Na) | 2 atoms |
| Zinc | (Zn) | 1 atom |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm
(pdb code 7g6x). 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-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm, PDB code: 7g6x:
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-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm, PDB code: 7g6x:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 7g6x
Go back to
Chlorine Binding Sites List in 7g6x
Chlorine binding site 1 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 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-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 7g6x
Go back to
Chlorine Binding Sites List in 7g6x
Chlorine binding site 2 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 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-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 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 17:07:26 2025
Last articles
Fe in 9J2FFe in 9JDC
Fe in 9JDB
Fe in 9KU6
Fe in 9F47
Fe in 9F46
Fe in 9FSR
Fe in 9FSQ
Fe in 9FSS
Fe in 9FSP
