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Chlorine in PDB 7g6e: Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm, PDB code: 7g6e was solved by M.Stihle, J.Benz, D.Hunziker, R.Goodnow, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.69 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.868, 91.785, 119.587, 90, 90, 90
R / Rfree (%) 18.4 / 22.5

Other elements in 7g6e:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 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 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm (pdb code 7g6e). 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 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm, PDB code: 7g6e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g6e

Go back to Chlorine Binding Sites List in 7g6e
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 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 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:40.5
occ:1.00
 N A:ASN230 3.2 30.1 1.0
NH1 A:ARG391 3.3 28.8 1.0
CA A:GLY229 3.5 26.2 1.0
N A:SER231 3.7 31.4 1.0
C A:GLY229 3.8 28.3 1.0
O A:SER231 4.1 30.5 1.0
CG1 A:VAL385 4.1 31.8 1.0
CE A:LYS208 4.2 35.1 1.0
CA A:ASN230 4.2 33.0 1.0
CZ A:ARG391 4.3 29.4 1.0
CB A:ASN230 4.5 31.6 1.0
C A:ASN230 4.5 33.5 1.0
NH2 A:ARG391 4.6 29.6 1.0
CB A:SER231 4.6 36.4 1.0
CA A:SER231 4.6 32.6 1.0
CD2 A:LEU389 4.7 37.5 1.0
CD1 A:LEU389 4.7 32.9 1.0
CG A:LYS208 4.7 27.0 1.0
N A:GLY229 4.8 23.6 1.0
C A:SER231 4.8 33.1 1.0
O A:HOH1150 4.9 40.0 1.0
CG A:LEU389 5.0 30.8 1.0
O A:GLY229 5.0 25.4 1.0

Chlorine binding site 2 out of 2 in 7g6e

Go back to Chlorine Binding Sites List in 7g6e
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 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 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl909

b:39.6
occ:1.00
 CL8 A:Y29909 0.0 39.6 1.0
C16 A:Y29909 1.8 29.1 1.0
C21 A:Y29909 2.7 27.2 1.0
C20 A:Y29909 2.8 30.8 1.0
O A:HOH1105 3.6 35.4 1.0
C29 A:Y29909 4.0 26.5 1.0
C28 A:Y29909 4.1 29.4 1.0
CG A:ARG727 4.1 25.4 1.0
CD A:ARG727 4.2 23.3 1.0
O A:HOH1451 4.5 43.2 1.0
C26 A:Y29909 4.5 27.8 1.0
O A:HOH1077 4.5 40.5 1.0
NE2 A:HIS856 4.6 31.4 1.0
CE1 A:HIS856 4.8 33.0 1.0
NE A:ARG727 4.8 26.2 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 17:03:33 2025

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