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PDB 7g2m-7g3w »
7g37 »
Chlorine in PDB 7g37: Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm:
3.1.4.39;
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm, PDB code: 7g37
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) | 45.92 / 1.77 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 84.307, 91.845, 120.385, 90, 90, 90 |
| R / Rfree (%) | 19.8 / 23.2 |
Other elements in 7g37:
The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm also contains other interesting chemical elements:
| Sodium | (Na) | 1 atom |
| Calcium | (Ca) | 1 atom |
| Potassium | (K) | 1 atom |
| Zinc | (Zn) | 1 atom |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm
(pdb code 7g37). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm, PDB code: 7g37:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm, PDB code: 7g37:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 7g37
Go back to
Chlorine Binding Sites List in 7g37
Chlorine binding site 1 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 7g37
Go back to
Chlorine Binding Sites List in 7g37
Chlorine binding site 2 out
of 2 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-2- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 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 16:48:59 2025
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