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Chlorine in PDB 7g34: Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm, PDB code: 7g34 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) 48.82 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.048, 91.742, 119.941, 90, 90, 90
R / Rfree (%) 18.4 / 22.6

Other elements in 7g34:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm also contains other interesting chemical elements:

Potassium (K) 1 atom
Zinc (Zn) 1 atom
Sodium (Na) 1 atom
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm (pdb code 7g34). 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- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm, PDB code: 7g34:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g34

Go back to Chlorine Binding Sites List in 7g34
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 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)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:52.4
occ:1.00
 CL18 A:XHC901 0.0 52.4 1.0
C14 A:XHC901 1.8 48.8 1.0
C21 A:XHC901 2.7 46.1 1.0
C22 A:XHC901 2.8 46.4 1.0
C24 A:XHC901 2.9 51.5 1.0
C26 A:XHC901 3.3 56.2 1.0
C25 A:XHC901 3.5 54.2 1.0
CB A:LEU213 3.8 23.2 1.0
N A:TYR214 3.8 21.9 1.0
C A:LEU213 3.9 22.5 1.0
CD1 A:TYR214 3.9 24.2 1.0
CA A:TYR214 4.0 22.4 1.0
O A:LEU213 4.0 23.1 1.0
C20 A:XHC901 4.0 50.8 1.0
CE2 A:PHE274 4.0 55.5 1.0
C19 A:XHC901 4.0 48.3 1.0
CB A:TYR214 4.2 25.1 1.0
CZ3 A:TRP254 4.2 30.9 1.0
CZ A:PHE274 4.3 55.3 1.0
C27 A:XHC901 4.5 49.8 1.0
CA A:LEU213 4.5 25.1 1.0
CH2 A:TRP260 4.5 29.5 1.0
CG A:TYR214 4.5 24.2 1.0
C12 A:XHC901 4.6 48.6 1.0
C30 A:XHC901 4.8 54.0 1.0
CD1 A:LEU213 4.8 26.9 1.0
CE1 A:TYR214 4.8 26.6 1.0
CH2 A:TRP254 4.9 32.5 1.0
CD2 A:PHE274 5.0 51.5 1.0
CG A:LEU213 5.0 24.9 1.0

Chlorine binding site 2 out of 3 in 7g34

Go back to Chlorine Binding Sites List in 7g34
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 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)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:68.9
occ:1.00
 CL31 A:XHC901 0.0 68.9 1.0
C28 A:XHC901 1.8 55.3 1.0
C27 A:XHC901 2.7 49.8 1.0
C29 A:XHC901 2.8 54.3 1.0
CG2 A:ILE167 3.4 25.8 1.0
CB A:SER169 3.8 33.5 1.0
CB A:LEU216 3.9 26.7 1.0
C26 A:XHC901 4.0 56.2 1.0
C30 A:XHC901 4.1 54.0 1.0
CD1 A:LEU216 4.1 36.0 1.0
OG A:SER169 4.1 40.5 1.0
CG1 A:VAL356 4.4 21.1 1.0
C25 A:XHC901 4.5 54.2 1.0
CG A:LEU216 4.5 32.6 1.0
CB A:ILE167 4.6 28.6 1.0
CD2 A:LEU213 4.7 27.0 1.0
O A:LEU213 4.9 23.1 1.0

Chlorine binding site 3 out of 3 in 7g34

Go back to Chlorine Binding Sites List in 7g34
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 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- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:49.4
occ:1.00
 N A:ASN230 3.2 42.0 1.0
NH1 A:ARG391 3.5 35.5 1.0
CA A:GLY229 3.5 32.2 1.0
C A:GLY229 3.8 34.6 1.0
N A:SER231 3.8 43.0 1.0
OG A:SER231 4.0 40.7 0.5
CA A:ASN230 4.1 44.0 1.0
CE A:LYS208 4.1 36.0 1.0
O A:SER231 4.2 44.5 1.0
CG A:LYS208 4.3 29.8 1.0
CG1 A:VAL385 4.3 36.2 1.0
CB A:ASN230 4.3 43.1 1.0
CD1 A:LEU389 4.5 39.3 1.0
C A:ASN230 4.5 44.7 1.0
CD2 A:LEU389 4.6 37.1 1.0
CZ A:ARG391 4.6 34.6 1.0
CD A:LYS208 4.8 32.1 1.0
CG A:LEU389 4.8 36.6 1.0
CA A:SER231 4.8 41.7 0.5
CA A:SER231 4.8 42.1 0.5
N A:GLY229 4.9 29.7 1.0
NH2 A:ARG391 4.9 35.6 1.0
CB A:SER231 4.9 42.4 0.5
C A:SER231 5.0 41.7 1.0
O A:GLY229 5.0 34.4 1.0
CB A:SER231 5.0 43.4 0.5

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 16:48:59 2025

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