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Chlorine in PDB 7g5a: Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm, PDB code: 7g5a was solved by M.Stihle, J.Benz, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.58 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.923, 91.947, 119.155, 90, 90, 90
R / Rfree (%) 18.6 / 22.2

Other elements in 7g5a:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm (pdb code 7g5a). 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 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm, PDB code: 7g5a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g5a

Go back to Chlorine Binding Sites List in 7g5a
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 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 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:33.0
occ:1.00
 CL21 A:YFO901 0.0 33.0 1.0
C14 A:YFO901 1.8 28.1 1.0
C9 A:YFO901 2.7 23.5 1.0
C10 A:YFO901 2.7 26.6 1.0
CG2 A:ILE167 3.7 14.6 1.0
CD1 A:ILE167 3.9 14.6 1.0
C5 A:YFO901 4.0 20.9 1.0
C6 A:YFO901 4.0 23.3 1.0
CE2 A:PHE273 4.2 22.5 1.0
CB A:LEU216 4.2 11.6 1.0
CE A:MET512 4.2 12.3 1.0
SD A:MET512 4.4 14.7 1.0
CB A:ILE167 4.4 13.3 1.0
CD2 A:PHE273 4.5 20.6 1.0
C2 A:YFO901 4.5 21.2 1.0
CG1 A:ILE167 4.5 12.4 1.0
C A:LEU216 4.6 12.3 1.0
N A:ALA217 4.7 12.3 1.0
O A:LEU216 4.7 12.1 1.0
CA A:ALA217 4.8 11.5 1.0

Chlorine binding site 2 out of 2 in 7g5a

Go back to Chlorine Binding Sites List in 7g5a
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm


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 2-Tert-Butyl-6-(4- Chlorophenyl)-4-Methylsulfonylpyridine, I.E. Smiles C1(C2CCC(CC2)Cl) Cc(Cc(N1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:49.8
occ:1.00
 N A:LEU564 3.2 23.9 1.0
O A:HOH1557 3.3 34.3 1.0
O A:HOH1393 3.5 29.2 1.0
N A:CYS566 3.6 20.8 1.0
CB A:LEU564 3.7 21.5 1.0
N A:GLY565 3.7 21.5 1.0
O A:CYS566 3.8 28.7 1.0
CA A:LEU564 3.8 20.7 1.0
CG A:LEU564 4.0 20.3 1.0
C A:LEU564 4.1 21.5 1.0
CB A:CYS566 4.1 22.7 1.0
CG A:PRO654 4.2 18.0 1.0
O A:PHE562 4.2 21.5 1.0
C A:ASP563 4.2 22.7 1.0
CB A:PHE562 4.3 15.9 1.0
C A:PHE562 4.3 19.9 1.0
CA A:CYS566 4.3 25.2 1.0
N A:ASP563 4.4 20.5 1.0
CA A:ASP563 4.4 24.7 1.0
C A:CYS566 4.4 27.6 1.0
O A:HOH1566 4.5 32.7 1.0
CD1 A:LEU564 4.6 21.6 1.0
C A:GLY565 4.6 20.9 1.0
CA A:GLY565 4.7 20.2 1.0
O A:HOH1185 4.7 26.2 1.0
SG A:CYS566 4.8 25.4 1.0
CD A:PRO654 4.9 16.6 1.0
CA A:PHE562 4.9 17.2 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 17:01:14 2025

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