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Chlorine in PDB 7g6j: Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm, PDB code: 7g6j was solved by M.Stihle, J.Benz, D.Hunziker, H.Kuhne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.69 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.845, 91.372, 119.591, 90, 90, 90
R / Rfree (%) 18.8 / 23.4

Other elements in 7g6j:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm (pdb code 7g6j). 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-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm, PDB code: 7g6j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g6j

Go back to Chlorine Binding Sites List in 7g6j
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 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-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:52.4
occ:1.00
 N A:ASN230 3.3 43.6 1.0
NH1 A:ARG391 3.6 36.5 1.0
CA A:GLY229 3.8 34.3 1.0
CE A:LYS208 4.0 31.6 1.0
C A:GLY229 4.0 42.8 1.0
N A:SER231 4.0 44.6 1.0
CD1 A:LEU389 4.1 40.5 1.0
CA A:ASN230 4.2 48.8 1.0
CB A:ASN230 4.3 50.0 1.0
CG1 A:VAL385 4.3 37.9 1.0
CD2 A:LEU389 4.4 40.7 1.0
CG A:LYS208 4.4 28.2 1.0
CG A:LEU389 4.4 38.0 1.0
C A:ASN230 4.6 48.1 1.0
O A:SER231 4.6 41.3 1.0
CD A:LYS208 4.8 28.4 1.0
CZ A:ARG391 4.8 36.6 1.0
CB A:SER231 5.0 51.9 1.0
NZ A:LYS208 5.0 34.7 1.0

Chlorine binding site 2 out of 2 in 7g6j

Go back to Chlorine Binding Sites List in 7g6j
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 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-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl908

b:33.2
occ:1.00
 CL19 A:Y85908 0.0 33.2 1.0
C10 A:Y85908 1.7 28.9 1.0
C9 A:Y85908 2.6 30.2 1.0
C11 A:Y85908 2.7 29.7 1.0
C20 A:Y85908 3.1 32.9 1.0
O A:LEU213 3.7 23.7 1.0
C14 A:Y85908 3.9 28.0 1.0
CD2 A:PHE273 3.9 27.4 1.0
C12 A:Y85908 4.0 29.0 1.0
CB A:ALA217 4.0 21.3 1.0
CB A:LEU216 4.0 23.2 1.0
N A:ALA217 4.0 20.2 1.0
CE2 A:PHE273 4.2 28.6 1.0
CA A:ALA217 4.2 21.9 1.0
C13 A:Y85908 4.4 30.2 1.0
C A:LEU216 4.5 21.0 1.0
C A:LEU213 4.6 21.2 1.0
CD1 A:LEU216 4.9 36.5 1.0
CA A:LEU216 4.9 22.2 1.0
CA A:LEU213 4.9 22.7 1.0
CB A:LEU213 4.9 21.4 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 17:05:40 2025

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