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Chlorine in PDB 7g4s: Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm, PDB code: 7g4s 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) 46.01 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.068, 92.015, 119.962, 90, 90, 90
R / Rfree (%) 19 / 22.5

Other elements in 7g4s:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm (pdb code 7g4s). 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-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm, PDB code: 7g4s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g4s

Go back to Chlorine Binding Sites List in 7g4s
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 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-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:34.0
occ:0.50
 CL20 A:YAB901 0.0 34.0 0.5
CL20 A:ZIF902 0.1 33.4 0.5
C16 A:ZIF902 1.7 28.0 0.5
C16 A:YAB901 1.7 27.8 0.5
C18 A:ZIF902 2.7 27.1 0.5
C19 A:ZIF902 2.7 25.9 0.5
C18 A:YAB901 2.7 27.1 0.5
C19 A:YAB901 2.7 25.8 0.5
CD1 A:ILE167 3.8 21.5 1.0
CG2 A:ILE167 3.9 17.6 1.0
C13 A:ZIF902 3.9 25.3 0.5
C14 A:ZIF902 4.0 25.0 0.5
C13 A:YAB901 4.0 25.0 0.5
C14 A:YAB901 4.0 24.9 0.5
CE A:MET512 4.0 17.6 1.0
CB A:LEU216 4.0 17.5 1.0
CE2 A:PHE273 4.2 23.7 1.0
SD A:MET512 4.2 20.1 1.0
C A:LEU216 4.3 15.2 1.0
O A:LEU216 4.4 15.0 1.0
N A:ALA217 4.4 14.1 1.0
C11 A:ZIF902 4.4 23.9 0.5
C11 A:YAB901 4.5 23.9 0.5
CA A:ALA217 4.5 15.4 1.0
CD2 A:PHE273 4.5 20.9 1.0
CG1 A:ILE167 4.6 17.4 1.0
CB A:ILE167 4.6 16.9 1.0
CA A:LEU216 4.9 15.4 1.0
CD1 A:LEU216 4.9 26.7 1.0

Chlorine binding site 2 out of 2 in 7g4s

Go back to Chlorine Binding Sites List in 7g4s
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 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-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:33.4
occ:0.50
 CL20 A:ZIF902 0.0 33.4 0.5
CL20 A:YAB901 0.1 34.0 0.5
C16 A:ZIF902 1.7 28.0 0.5
C16 A:YAB901 1.8 27.8 0.5
C18 A:ZIF902 2.7 27.1 0.5
C19 A:ZIF902 2.7 25.9 0.5
C18 A:YAB901 2.7 27.1 0.5
C19 A:YAB901 2.7 25.8 0.5
CD1 A:ILE167 3.8 21.5 1.0
CG2 A:ILE167 3.9 17.6 1.0
C13 A:ZIF902 4.0 25.3 0.5
CE A:MET512 4.0 17.6 1.0
C14 A:ZIF902 4.0 25.0 0.5
C14 A:YAB901 4.0 24.9 0.5
C13 A:YAB901 4.0 25.0 0.5
CB A:LEU216 4.1 17.5 1.0
CE2 A:PHE273 4.1 23.7 1.0
SD A:MET512 4.2 20.1 1.0
C A:LEU216 4.3 15.2 1.0
O A:LEU216 4.4 15.0 1.0
N A:ALA217 4.4 14.1 1.0
C11 A:ZIF902 4.5 23.9 0.5
CA A:ALA217 4.5 15.4 1.0
CD2 A:PHE273 4.5 20.9 1.0
C11 A:YAB901 4.5 23.9 0.5
CG1 A:ILE167 4.6 17.4 1.0
CB A:ILE167 4.6 16.9 1.0
CA A:LEU216 4.9 15.4 1.0
CB A:ALA217 5.0 14.6 1.0
CD1 A:LEU216 5.0 26.7 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 16:57:03 2025

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