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Chlorine in PDB 7g3f: Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm, PDB code: 7g3f was solved by M.Stihle, J.Benz, D.Hunziker, L.Green, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.28 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.473, 91.165, 118.586, 90, 90, 90
R / Rfree (%) 18 / 22.4

Other elements in 7g3f:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm (pdb code 7g3f). 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-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm, PDB code: 7g3f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g3f

Go back to Chlorine Binding Sites List in 7g3f
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 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-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:80.0
occ:1.00
 CL11 A:XUX902 0.0 80.0 1.0
C3 A:XUX902 1.7 40.7 1.0
C4 A:XUX902 2.7 37.4 1.0
C2 A:XUX902 2.7 35.4 1.0
C12 A:XUX902 3.1 33.0 1.0
OG A:SER169 3.2 31.9 1.0
CB A:SER169 3.5 24.4 1.0
CG2 A:ILE167 3.7 19.8 1.0
N13 A:XUX902 3.7 32.9 1.0
CB A:ALA304 3.9 18.7 1.0
C5 A:XUX902 3.9 34.3 1.0
C1 A:XUX902 4.0 32.6 1.0
O A:PHE305 4.4 20.7 1.0
CB A:ILE167 4.4 18.8 1.0
CD2 A:PHE273 4.5 26.4 1.0
C6 A:XUX902 4.5 31.4 1.0
CD2 A:LEU216 4.5 11.4 0.3
O A:ILE167 4.7 17.5 1.0
CD2 A:LEU213 4.7 23.0 1.0
CA A:SER169 4.8 21.7 1.0
CE2 A:PHE273 4.8 29.6 1.0
N A:SER169 4.8 19.3 1.0
CA A:ALA304 4.9 18.8 1.0

Chlorine binding site 2 out of 2 in 7g3f

Go back to Chlorine Binding Sites List in 7g3f
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 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-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:43.7
occ:1.00
 N A:ASN230 3.2 28.9 1.0
NH1 A:ARG391 3.5 31.1 1.0
OG A:SER231 3.6 32.5 0.5
CA A:GLY229 3.7 23.5 1.0
N A:SER231 3.7 31.7 1.0
C A:GLY229 3.9 27.2 1.0
CA A:ASN230 4.1 35.7 1.0
CD1 A:LEU389 4.2 32.2 1.0
O A:SER231 4.2 28.9 1.0
CG1 A:VAL385 4.2 26.2 1.0
CE A:LYS208 4.3 34.6 1.0
CB A:ASN230 4.3 36.3 1.0
C A:ASN230 4.4 34.0 1.0
CD2 A:LEU389 4.5 30.3 1.0
CG A:LYS208 4.5 25.0 1.0
CZ A:ARG391 4.6 30.4 1.0
CG A:LEU389 4.6 28.4 1.0
CB A:SER231 4.6 33.8 0.5
CA A:SER231 4.7 32.6 0.5
NH2 A:ARG391 4.7 30.3 1.0
CA A:SER231 4.8 32.3 0.5
CD A:LYS208 4.9 29.0 1.0
C A:SER231 5.0 30.6 1.0
N A:GLY229 5.0 20.6 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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