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Calcium in PDB 7g61: Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm, PDB code: 7g61
was solved by
M.Stihle,
J.Benz,
D.Hunziker,
E.Pinard,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 68.83 / 1.83 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 83.951, 91.727, 119.725, 90, 90, 90 |
| R / Rfree (%) | 16.3 / 20.6 |
Other elements in 7g61:
The structure of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm also contains other interesting chemical elements:
| Sodium | (Na) | 1 atom |
| Potassium | (K) | 1 atom |
| Zinc | (Zn) | 1 atom |
| Chlorine | (Cl) | 1 atom |
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm
(pdb code 7g61). 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 (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm, PDB code: 7g61:
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 (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm, PDB code: 7g61:
Jump to Calcium binding site number: 1; 2;
Calcium binding site 1 out of 2 in 7g61
Go back to
Calcium Binding Sites List in 7g61
Calcium binding site 1 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 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 (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm within 5.0Å range:
|
Calcium binding site 2 out of 2 in 7g61
Go back to
Calcium Binding Sites List in 7g61
Calcium binding site 2 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 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 (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 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 15:53:43 2025
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