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Atomistry » Calcium » PDB 7g63-7g76 » 7g63 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Calcium » PDB 7g63-7g76 » 7g63 » |
Calcium in PDB 7g63: Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 MicromEnzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 Microm:
3.1.4.39; Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 Microm, PDB code: 7g63
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:
Other elements in 7g63:
The structure of Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 Microm also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 Microm
(pdb code 7g63). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 Microm, PDB code: 7g63: Calcium binding site 1 out of 1 in 7g63Go back to![]() ![]()
Calcium binding site 1 out
of 1 in the Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 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 15:55:16 2025
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