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Chlorine in PDB 7g62: Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm, PDB code: 7g62 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) 48.69 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.914, 91.734, 119.58, 90, 90, 90
R / Rfree (%) 19.3 / 23.1

Other elements in 7g62:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 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-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm (pdb code 7g62). 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-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm, PDB code: 7g62:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g62

Go back to Chlorine Binding Sites List in 7g62
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 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-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:27.4
occ:1.00
 CL24 A:XWX901 0.0 27.4 1.0
C19 A:XWX901 1.7 27.6 1.0
C18 A:XWX901 2.7 26.9 1.0
C20 A:XWX901 2.7 27.2 1.0
C25 A:XWX901 3.0 27.0 1.0
O A:LEU213 3.6 22.2 1.0
CB A:ALA217 3.7 22.1 1.0
CD2 A:PHE273 3.7 24.7 1.0
N A:ALA217 3.8 21.1 1.0
CA A:ALA217 3.9 22.6 1.0
CD2 A:LEU216 3.9 15.3 0.3
C23 A:XWX901 4.0 28.1 1.0
C21 A:XWX901 4.0 29.0 1.0
CG A:LEU216 4.0 15.8 0.3
CE2 A:PHE273 4.0 26.4 1.0
CB A:LEU216 4.1 23.3 0.7
CB A:LEU216 4.2 17.4 0.3
C A:LEU216 4.3 22.0 1.0
CZ3 A:TRP260 4.4 26.6 1.0
C22 A:XWX901 4.5 30.4 1.0
C A:LEU213 4.6 20.3 1.0
CA A:LEU216 4.9 21.7 0.7
CA A:LEU216 4.9 19.5 0.3
O A:LEU216 4.9 21.2 1.0
CG A:PHE273 5.0 25.6 1.0

Chlorine binding site 2 out of 2 in 7g62

Go back to Chlorine Binding Sites List in 7g62
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 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-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:45.2
occ:1.00
 N A:ASN230 3.1 36.3 1.0
NH1 A:ARG391 3.3 39.3 1.0
CA A:GLY229 3.5 28.8 1.0
N A:SER231 3.8 42.2 1.0
C A:GLY229 3.8 32.7 1.0
CE A:LYS208 4.0 37.2 1.0
CA A:ASN230 4.1 40.5 1.0
OG A:SER231 4.2 54.3 1.0
O A:SER231 4.3 41.7 1.0
CG1 A:VAL385 4.3 38.6 1.0
CZ A:ARG391 4.3 36.9 1.0
CB A:ASN230 4.3 41.8 1.0
C A:ASN230 4.4 44.1 1.0
NH2 A:ARG391 4.4 41.0 1.0
CD1 A:LEU389 4.5 38.7 1.0
CG A:LYS208 4.6 32.0 1.0
CD2 A:LEU389 4.8 44.5 1.0
CA A:SER231 4.8 44.2 1.0
N A:GLY229 4.9 26.0 1.0
CG A:LEU389 4.9 38.5 1.0
CD A:LYS208 4.9 32.0 1.0
NZ A:LYS208 4.9 42.0 1.0
O A:GLY229 5.0 32.3 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: Sun Jul 13 01:11:53 2025

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