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Chlorine in PDB 7g77: Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm, PDB code: 7g77 was solved by M.Stihle, J.Benz, D.Hunziker, E.Martin-Rainer, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.14 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.279, 92.065, 120.974, 90, 90, 90
R / Rfree (%) 18.8 / 23.5

Other elements in 7g77:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm (pdb code 7g77). 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 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm, PDB code: 7g77:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g77

Go back to Chlorine Binding Sites List in 7g77
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 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 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:25.7
occ:1.00
 CL30 A:XXI901 0.0 25.7 1.0
C26 A:XXI901 1.7 23.7 1.0
C25 A:XXI901 2.7 23.3 1.0
C27 A:XXI901 2.7 21.8 1.0
C34 A:XXI901 3.1 22.8 1.0
CE1 A:PHE274 3.6 23.5 1.0
CD2 A:PHE210 3.7 23.9 1.0
N35 A:XXI901 3.7 24.3 1.0
CB A:LEU213 3.8 18.4 1.0
CZ3 A:TRP254 3.8 18.5 1.0
CH2 A:TRP254 3.9 18.2 1.0
C23 A:XXI901 4.0 22.4 1.0
CE2 A:PHE210 4.1 24.9 1.0
CG A:PHE210 4.1 23.1 1.0
C28 A:XXI901 4.1 19.7 1.0
O A:PHE210 4.1 18.6 1.0
CA A:PHE210 4.2 18.5 1.0
N A:TYR214 4.3 18.2 1.0
CD1 A:LEU213 4.3 19.9 1.0
CZ A:PHE274 4.4 23.9 1.0
CB A:PHE210 4.4 20.3 1.0
CD1 A:PHE274 4.5 22.1 1.0
C29 A:XXI901 4.6 19.6 1.0
CB A:TYR214 4.6 18.1 1.0
C A:LEU213 4.6 18.0 1.0
CD1 A:PHE210 4.7 24.5 1.0
CZ A:PHE210 4.7 27.8 1.0
C A:PHE210 4.7 18.1 1.0
CG A:LEU213 4.7 20.2 1.0
CA A:TYR214 4.8 18.1 1.0
CA A:LEU213 4.8 18.5 1.0
CE1 A:PHE210 4.9 29.4 1.0

Chlorine binding site 2 out of 2 in 7g77

Go back to Chlorine Binding Sites List in 7g77
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 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 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:38.1
occ:1.00
 N A:ASN230 3.2 24.6 1.0
CA A:GLY229 3.5 22.4 1.0
N A:SER231 3.6 23.7 1.0
NH1 A:ARG391 3.6 24.3 1.0
O A:SER231 3.7 25.7 1.0
C A:GLY229 3.8 22.8 1.0
CA A:ASN230 4.1 27.1 1.0
CE A:LYS208 4.1 24.5 1.0
CB A:ASN230 4.2 25.6 1.0
C A:ASN230 4.3 26.1 1.0
CG A:LYS208 4.4 22.5 1.0
CG1 A:VAL385 4.4 26.4 1.0
CA A:SER231 4.6 26.0 1.0
CD1 A:LEU389 4.6 26.3 1.0
C A:SER231 4.6 25.1 1.0
CZ A:ARG391 4.6 25.9 1.0
CD2 A:LEU389 4.6 26.0 1.0
OG A:SER231 4.7 35.3 1.0
CD A:LYS208 4.7 24.4 1.0
NH2 A:ARG391 4.7 25.1 1.0
N A:GLY229 4.9 18.7 1.0
CG A:LEU389 4.9 22.1 1.0
O A:GLY229 5.0 23.6 1.0
NZ A:LYS208 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: Sat Feb 8 17:07:25 2025

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