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Bromine in PDB 7g4t: Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm, PDB code: 7g4t 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) 45.76 / 1.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.003, 91.512, 119.553, 90, 90, 90
R / Rfree (%) 20.4 / 24.5

Other elements in 7g4t:

The structure of Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm also contains other interesting chemical elements:

Sodium (Na) 2 atoms
Calcium (Ca) 1 atom
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm (pdb code 7g4t). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm, PDB code: 7g4t:

Bromine binding site 1 out of 1 in 7g4t

Go back to Bromine Binding Sites List in 7g4t
Bromine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-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) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br901

b:48.8
occ:1.00
 BR38 A:YA8901 0.0 48.8 1.0
C35 A:YA8901 1.9 38.1 1.0
C36 A:YA8901 2.9 40.3 1.0
C34 A:YA8901 2.9 38.2 1.0
CD2 A:LEU216 3.5 19.5 0.3
CG A:LEU216 3.7 19.9 0.3
CB A:ALA217 3.9 22.4 1.0
CD2 A:PHE273 4.0 31.0 1.0
N A:ALA217 4.0 23.1 1.0
O A:LEU213 4.0 22.2 1.0
CA A:ALA217 4.1 23.6 1.0
CE2 A:PHE273 4.1 34.8 1.0
C37 A:YA8901 4.1 41.0 1.0
C33 A:YA8901 4.2 36.6 1.0
CB A:LEU216 4.2 20.6 0.3
CB A:LEU216 4.3 23.5 0.7
C A:LEU216 4.5 23.2 1.0
C32 A:YA8901 4.7 36.7 1.0
CZ3 A:TRP260 4.7 28.6 1.0
CD1 A:ILE167 4.7 26.6 1.0
CG2 A:ILE167 4.8 23.5 1.0
O A:LEU216 5.0 22.7 1.0
CA A:LEU216 5.0 21.7 0.3

Reference:

D.Hunziker, S.C.Joachim, C.Ullmer, M.G.Rudolph. Crystal Structure of A Rat Autotaxin Complex To Be Published.
Page generated: Mon Jul 7 11:19:02 2025

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