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Atomistry » Calcium » PDB 7g50-7g63 » 7g5i » |
Calcium in PDB 7g5i: Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 MicromEnzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 Microm:
3.1.4.39; Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 Microm, PDB code: 7g5i
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 7g5i:
The structure of Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 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 Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 Microm
(pdb code 7g5i). 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 Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 Microm, PDB code: 7g5i: Calcium binding site 1 out of 1 in 7g5iGo back to![]() ![]()
Calcium binding site 1 out
of 1 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-5-Carbonyl)-1, 3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4- (Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O) N1CCC2=C(C1)C=NN2 with IC50=1.45741 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: Wed Jul 9 22:29:24 2025
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