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Chlorine in PDB 7g39: Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm, PDB code: 7g39 was solved by M.Stihle, J.Benz, D.Hunziker, H.Richter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.14 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.545, 92.279, 120.815, 90, 90, 90
R / Rfree (%) 19.3 / 23.2

Other elements in 7g39:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Potassium (K) 1 atom
Calcium (Ca) 1 atom
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm (pdb code 7g39). 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 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm, PDB code: 7g39:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g39

Go back to Chlorine Binding Sites List in 7g39
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 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 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:26.0
occ:1.00
 CL19 A:XH6901 0.0 26.0 1.0
C13 A:XH6901 1.8 23.6 1.0
C14 A:XH6901 2.8 24.2 1.0
C12 A:XH6901 2.8 23.0 1.0
C18 A:XH6901 3.1 24.5 1.0
O A:LEU213 3.6 19.1 1.0
CB A:ALA217 3.7 20.8 1.0
CD2 A:PHE273 3.8 26.6 1.0
N A:ALA217 3.8 19.0 1.0
CA A:ALA217 3.9 19.6 1.0
CE2 A:PHE273 3.9 26.4 1.0
CB A:LEU216 4.0 22.0 1.0
C15 A:XH6901 4.0 22.3 1.0
C17 A:XH6901 4.1 23.3 1.0
C A:LEU216 4.4 20.9 1.0
C A:LEU213 4.6 19.2 1.0
C16 A:XH6901 4.6 22.5 1.0
CZ3 A:TRP260 4.7 30.0 1.0
CA A:LEU216 4.9 20.4 1.0
CD1 A:LEU216 4.9 28.2 1.0
CA A:LEU213 5.0 19.6 1.0
O A:LEU216 5.0 21.3 1.0

Chlorine binding site 2 out of 2 in 7g39

Go back to Chlorine Binding Sites List in 7g39
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 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 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:44.2
occ:1.00
 N A:ASN230 3.3 37.9 1.0
CA A:GLY229 3.7 27.8 1.0
NH1 A:ARG391 3.7 27.4 1.0
N A:SER231 3.7 35.9 1.0
O A:HOH1224 3.8 33.9 1.0
O A:SER231 3.8 30.4 1.0
C A:GLY229 3.9 30.5 1.0
CE A:LYS208 4.1 28.3 1.0
CA A:ASN230 4.2 41.7 1.0
CG1 A:VAL385 4.3 26.6 1.0
CD1 A:LEU389 4.4 30.5 1.0
C A:ASN230 4.4 34.7 1.0
CG A:LYS208 4.4 24.6 1.0
CB A:ASN230 4.5 38.8 1.0
CA A:SER231 4.5 33.7 1.0
CD2 A:LEU389 4.5 31.0 1.0
CB A:SER231 4.6 35.0 1.0
CG A:LEU389 4.6 28.5 1.0
C A:SER231 4.6 34.6 1.0
CZ A:ARG391 4.7 29.6 1.0
NH2 A:ARG391 4.7 28.4 1.0
CD A:LYS208 4.8 25.7 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 16:51:14 2025

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