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Atomistry » Chlorine » PDB 7g57-7g6o » 7g58 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Chlorine » PDB 7g57-7g6o » 7g58 » |
Chlorine in PDB 7g58: Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 MicromEnzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 Microm:
3.1.4.39; Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 Microm, PDB code: 7g58
was solved by
M.Stihle,
J.Benz,
D.Hunziker,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 7g58:
The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 Microm also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 Microm
(pdb code 7g58). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 Microm, PDB code: 7g58: Chlorine binding site 1 out of 1 in 7g58Go back to![]() ![]()
Chlorine binding site 1 out
of 1 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(3,3-Dimethyl-6- Propan-2-Yl-1,2-Dihydroinden-5-Yl)Oxy]-1-[Rac-(3AR,8AS)-2-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4- D]Azepin-6-Yl]Ethanone, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CC2C(CC1)Nn=N2)C(=O)COC1C(CC2C(C1)C(CC2)(C)C)C(C)C with IC50=0.00121852 Microm
![]() Mono view ![]() Stereo pair view
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 17:01:13 2025
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