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Calcium in PDB 7g32: Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm, PDB code: 7g32
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) | 43.09 / 1.88 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 84.208, 91.681, 119.836, 90, 90, 90 |
| R / Rfree (%) | 18.5 / 22.9 |
Other elements in 7g32:
The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm also contains other interesting chemical elements:
| Fluorine | (F) | 6 atoms |
| Chlorine | (Cl) | 1 atom |
| Zinc | (Zn) | 1 atom |
| Sodium | (Na) | 2 atoms |
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
(pdb code 7g32). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm, PDB code: 7g32:
Jump to Calcium binding site number: 1; 2;
In total 2 binding sites of Calcium where determined in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm, PDB code: 7g32:
Jump to Calcium binding site number: 1; 2;
Calcium binding site 1 out of 2 in 7g32
Go back to
Calcium Binding Sites List in 7g32
Calcium binding site 1 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm within 5.0Å range:
|
Calcium binding site 2 out of 2 in 7g32
Go back to
Calcium Binding Sites List in 7g32
Calcium binding site 2 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 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 15:35:09 2025
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