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Chlorine in PDB 7g5x: Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm, PDB code: 7g5x 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) 48.71 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.866, 91.529, 119.663, 90, 90, 90
R / Rfree (%) 19.4 / 23.7

Other elements in 7g5x:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Sodium (Na) 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 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm (pdb code 7g5x). 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-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm, PDB code: 7g5x:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g5x

Go back to Chlorine Binding Sites List in 7g5x
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 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-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:25.0
occ:0.50
 CL29 A:Y8E901 0.0 25.0 0.5
CL29 A:Y8E901 0.0 25.0 0.5
C24 A:Y8E901 1.7 25.3 0.5
C24 A:Y8E901 1.7 25.3 0.5
C23 A:Y8E901 2.7 25.6 0.5
C25 A:Y8E901 2.7 25.5 0.5
C25 A:Y8E901 2.7 25.5 0.5
C23 A:Y8E901 2.7 25.5 0.5
C30 A:Y8E901 3.0 24.8 0.5
C30 A:Y8E901 3.0 24.8 0.5
O A:LEU213 3.5 17.2 1.0
CB A:ALA217 3.7 16.3 1.0
CD2 A:PHE273 3.8 21.3 1.0
N A:ALA217 3.8 16.6 1.0
CD2 A:LEU216 3.8 14.5 0.3
CA A:ALA217 3.9 18.3 1.0
C26 A:Y8E901 3.9 26.1 0.5
C28 A:Y8E901 3.9 27.2 0.5
C26 A:Y8E901 3.9 26.1 0.5
C28 A:Y8E901 4.0 26.9 0.5
CE2 A:PHE273 4.0 21.2 1.0
CB A:LEU216 4.1 15.5 0.3
CB A:LEU216 4.1 18.6 0.7
CG A:LEU216 4.2 15.1 0.3
C A:LEU216 4.3 16.9 1.0
CZ3 A:TRP260 4.3 24.0 1.0
C27 A:Y8E901 4.4 27.1 0.5
C27 A:Y8E901 4.4 27.0 0.5
C A:LEU213 4.5 17.6 1.0
CA A:LEU216 4.8 16.0 0.3
CA A:LEU216 4.9 16.9 0.7
O A:LEU216 4.9 16.6 1.0
CB A:LEU213 4.9 19.2 1.0
CA A:LEU213 4.9 18.4 1.0
CG A:PHE273 5.0 22.8 1.0

Chlorine binding site 2 out of 3 in 7g5x

Go back to Chlorine Binding Sites List in 7g5x
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 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-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:25.0
occ:0.50
 CL29 A:Y8E901 0.0 25.0 0.5
CL29 A:Y8E901 0.0 25.0 0.5
C24 A:Y8E901 1.7 25.3 0.5
C24 A:Y8E901 1.7 25.3 0.5
C23 A:Y8E901 2.6 25.6 0.5
C25 A:Y8E901 2.7 25.5 0.5
C25 A:Y8E901 2.7 25.5 0.5
C23 A:Y8E901 2.7 25.5 0.5
C30 A:Y8E901 3.0 24.8 0.5
C30 A:Y8E901 3.0 24.8 0.5
O A:LEU213 3.5 17.2 1.0
CB A:ALA217 3.7 16.3 1.0
CD2 A:PHE273 3.8 21.3 1.0
N A:ALA217 3.8 16.6 1.0
CD2 A:LEU216 3.8 14.5 0.3
CA A:ALA217 3.9 18.3 1.0
C28 A:Y8E901 3.9 27.2 0.5
C26 A:Y8E901 3.9 26.1 0.5
C26 A:Y8E901 3.9 26.1 0.5
C28 A:Y8E901 4.0 26.9 0.5
CE2 A:PHE273 4.0 21.2 1.0
CB A:LEU216 4.1 15.5 0.3
CB A:LEU216 4.1 18.6 0.7
CG A:LEU216 4.2 15.1 0.3
C A:LEU216 4.3 16.9 1.0
CZ3 A:TRP260 4.3 24.0 1.0
C27 A:Y8E901 4.4 27.1 0.5
C27 A:Y8E901 4.4 27.0 0.5
C A:LEU213 4.5 17.6 1.0
CA A:LEU216 4.8 16.0 0.3
CA A:LEU216 4.9 16.9 0.7
O A:LEU216 4.9 16.6 1.0
CB A:LEU213 4.9 19.2 1.0
CA A:LEU213 4.9 18.4 1.0
CG A:PHE273 5.0 22.8 1.0

Chlorine binding site 3 out of 3 in 7g5x

Go back to Chlorine Binding Sites List in 7g5x
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 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-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:42.3
occ:1.00
 N A:ASN230 3.1 40.5 1.0
NH1 A:ARG391 3.5 30.8 1.0
CA A:GLY229 3.7 31.4 1.0
C A:GLY229 3.9 36.0 1.0
N A:SER231 4.0 38.1 1.0
CA A:ASN230 4.1 40.7 1.0
CE A:LYS208 4.2 28.3 1.0
CB A:ASN230 4.2 42.1 1.0
CD1 A:LEU389 4.2 34.8 1.0
CG1 A:VAL385 4.3 31.1 1.0
OG A:SER231 4.4 40.0 0.5
CD2 A:LEU389 4.5 34.2 1.0
CG A:LYS208 4.5 23.6 1.0
C A:ASN230 4.5 42.4 1.0
O A:SER231 4.6 37.5 1.0
CG A:LEU389 4.6 33.7 1.0
CZ A:ARG391 4.7 30.1 1.0
CD A:LYS208 4.9 24.1 1.0
NH2 A:ARG391 5.0 33.3 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 17:01:14 2025

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