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Chlorine in PDB 7g45: Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 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-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm, PDB code: 7g45 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) 48.78 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.998, 91.473, 119.855, 90, 90, 90
R / Rfree (%) 23.8 / 27.1

Other elements in 7g45:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Potassium (K) 1 atom
Calcium (Ca) 2 atoms
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-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm (pdb code 7g45). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm, PDB code: 7g45:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g45

Go back to Chlorine Binding Sites List in 7g45
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 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-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:39.6
occ:1.00
 CL11 A:YEU901 0.0 39.6 1.0
C2 A:YEU901 1.7 33.2 1.0
C3 A:YEU901 2.7 34.0 1.0
C1 A:YEU901 2.7 33.2 1.0
C10 A:YEU901 2.9 33.3 1.0
O A:LEU213 3.4 12.3 1.0
CB A:ALA217 3.5 13.4 1.0
N A:ALA217 3.6 13.3 1.0
CA A:ALA217 3.7 13.3 1.0
CB A:LEU216 3.9 14.1 1.0
C4 A:YEU901 4.0 32.0 1.0
C6 A:YEU901 4.0 30.6 1.0
CD2 A:PHE273 4.0 22.7 1.0
C A:LEU216 4.1 13.1 1.0
CE2 A:PHE273 4.1 23.0 1.0
C A:LEU213 4.4 12.9 1.0
C5 A:YEU901 4.5 30.2 1.0
CA A:LEU216 4.6 13.4 1.0
O A:LEU216 4.7 14.1 1.0
CA A:LEU213 5.0 13.1 1.0

Chlorine binding site 2 out of 3 in 7g45

Go back to Chlorine Binding Sites List in 7g45
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 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-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:41.8
occ:1.00
 CL11 A:YEU902 0.0 41.8 1.0
C2 A:YEU902 1.7 37.3 1.0
C3 A:YEU902 2.7 36.7 1.0
C1 A:YEU902 2.7 37.6 1.0
C10 A:YEU902 3.0 35.9 1.0
CD1 A:PHE274 3.2 34.3 1.0
N15 A:YEU901 3.5 28.3 1.0
O A:HOH1043 3.6 33.3 1.0
N16 A:YEU901 3.6 29.7 1.0
CE1 A:PHE274 3.8 33.7 1.0
CE1 A:PHE210 3.8 28.0 1.0
C4 A:YEU902 4.0 35.9 1.0
C6 A:YEU902 4.0 37.2 1.0
C7 A:YEU901 4.0 30.9 1.0
C8 A:YEU901 4.0 29.5 1.0
CG A:PHE274 4.2 32.5 1.0
CZ A:PHE210 4.4 29.1 1.0
CB A:PHE274 4.4 29.0 1.0
C14 A:YEU901 4.4 28.4 1.0
C5 A:YEU902 4.5 36.9 1.0
C12 A:YEU901 4.5 29.5 1.0
O A:PHE273 4.5 28.7 1.0
C9 A:YEU901 4.7 31.0 1.0
CD1 A:PHE210 4.7 26.9 1.0
CA A:PHE274 4.9 27.0 1.0
N13 A:YEU901 4.9 29.2 1.0

Chlorine binding site 3 out of 3 in 7g45

Go back to Chlorine Binding Sites List in 7g45
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:38.0
occ:1.00
 N A:ASN230 3.2 29.8 1.0
NH1 A:ARG391 3.5 22.5 1.0
CA A:GLY229 3.7 22.9 1.0
O A:HOH1192 3.9 35.2 1.0
C A:GLY229 3.9 25.9 1.0
N A:SER231 3.9 31.7 1.0
CE A:LYS208 4.1 23.6 1.0
CA A:ASN230 4.2 33.0 1.0
CD1 A:LEU389 4.2 21.8 1.0
CG1 A:VAL385 4.2 22.0 1.0
OG A:SER231 4.2 31.0 0.5
CB A:ASN230 4.3 33.8 1.0
O A:SER231 4.4 31.6 1.0
CD2 A:LEU389 4.5 22.6 1.0
C A:ASN230 4.5 32.9 1.0
CG A:LYS208 4.5 19.7 1.0
CG A:LEU389 4.6 22.1 1.0
CZ A:ARG391 4.6 21.9 1.0
NZ A:LYS208 4.8 26.2 1.0
CD A:LYS208 4.9 21.4 1.0
CA A:SER231 4.9 31.5 0.5
CA A:SER231 4.9 31.4 0.5
NH2 A:ARG391 4.9 22.2 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 16:54:58 2025

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