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Chlorine in PDB 7g40: Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm:
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-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm, PDB code: 7g40 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) 48.66 / 1.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.761, 91.458, 119.565, 90, 90, 90
R / Rfree (%) 18.7 / 22.8

Other elements in 7g40:

The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Calcium (Ca) 2 atoms
Sodium (Na) 1 atom
Fluorine (F) 6 atoms

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-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm (pdb code 7g40). 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 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm, PDB code: 7g40:

Chlorine binding site 1 out of 1 in 7g40

Go back to Chlorine Binding Sites List in 7g40
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm


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-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- 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)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl908

b:44.9
occ:1.00
 N A:ASN230 3.2 28.6 1.0
NH1 A:ARG391 3.4 27.2 1.0
CA A:GLY229 3.4 26.8 1.0
N A:SER231 3.7 31.1 1.0
C A:GLY229 3.8 28.0 1.0
O A:SER231 4.0 31.3 1.0
CA A:ASN230 4.1 29.7 1.0
CE A:LYS208 4.2 31.0 1.0
CG1 A:VAL385 4.3 30.7 1.0
CB A:ASN230 4.3 26.5 1.0
CG A:LYS208 4.4 26.0 1.0
C A:ASN230 4.4 33.8 1.0
CZ A:ARG391 4.4 29.1 1.0
CD1 A:LEU389 4.4 29.9 1.0
CD2 A:LEU389 4.6 31.4 1.0
CA A:SER231 4.6 33.1 1.0
CB A:SER231 4.6 36.5 1.0
NH2 A:ARG391 4.6 28.1 1.0
CG A:LEU389 4.8 29.6 1.0
C A:SER231 4.8 32.3 1.0
N A:GLY229 4.8 23.4 1.0
CD A:LYS208 4.9 30.0 1.0
O A:GLY229 5.0 26.2 1.0

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 16:54:57 2025

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