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Chlorine in PDB 7g76: Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm, PDB code: 7g76 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) 46.02 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.251, 92.039, 120.888, 90, 90, 90
R / Rfree (%) 18.5 / 21.6

Other elements in 7g76:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm (pdb code 7g76). 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-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm, PDB code: 7g76:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g76

Go back to Chlorine Binding Sites List in 7g76
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 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-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:20.4
occ:1.00
 CL14 A:XWK901 0.0 20.4 1.0
C18 A:XWK901 1.7 18.3 1.0
C19 A:XWK901 2.7 18.3 1.0
C17 A:XWK901 2.7 19.4 1.0
C34 A:XWK901 3.0 19.8 1.0
CD2 A:PHE210 3.6 21.0 1.0
N35 A:XWK901 3.6 19.0 1.0
CE1 A:PHE274 3.7 19.1 1.0
CB A:LEU213 3.8 15.1 1.0
CH2 A:TRP254 3.8 16.8 1.0
CZ3 A:TRP254 3.8 16.6 1.0
CG A:PHE210 3.9 19.8 1.0
CE2 A:PHE210 3.9 21.1 1.0
C20 A:XWK901 4.0 18.3 1.0
O A:PHE210 4.1 15.6 1.0
C16 A:XWK901 4.1 18.9 1.0
CA A:PHE210 4.2 15.3 1.0
N A:TYR214 4.3 13.9 1.0
CD1 A:LEU213 4.3 18.2 1.0
CB A:PHE210 4.4 17.1 1.0
CZ A:PHE210 4.5 23.1 1.0
CD1 A:PHE210 4.5 23.0 1.0
CD1 A:PHE274 4.5 18.6 1.0
CB A:TYR214 4.6 14.1 1.0
C15 A:XWK901 4.6 17.6 1.0
CZ A:PHE274 4.6 19.8 1.0
C A:PHE210 4.6 15.2 1.0
C A:LEU213 4.6 14.1 1.0
CG A:LEU213 4.7 16.3 1.0
CE1 A:PHE210 4.8 24.3 1.0
CA A:LEU213 4.8 14.1 1.0
CA A:TYR214 4.8 13.0 1.0

Chlorine binding site 2 out of 2 in 7g76

Go back to Chlorine Binding Sites List in 7g76
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 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-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:34.3
occ:1.00
 N A:ASN230 3.3 19.8 1.0
NH1 A:ARG391 3.5 19.7 1.0
CA A:GLY229 3.5 15.8 1.0
N A:SER231 3.6 20.0 0.7
N A:SER231 3.7 20.2 0.3
O A:SER231 3.8 19.2 0.7
O A:SER231 3.8 20.0 0.3
C A:GLY229 3.8 17.7 1.0
CA A:ASN230 4.2 20.4 1.0
CB A:ASN230 4.4 20.2 1.0
CD1 A:LEU389 4.4 21.3 0.5
CG A:LYS208 4.4 19.9 1.0
CD1 A:LEU389 4.4 17.2 0.5
CG1 A:VAL385 4.4 21.7 1.0
C A:ASN230 4.4 21.0 1.0
CB A:SER231 4.5 24.1 0.7
CA A:SER231 4.5 21.9 0.7
CE A:LYS208 4.5 23.5 1.0
CZ A:ARG391 4.5 17.8 1.0
C A:SER231 4.6 21.0 0.7
CD2 A:LEU389 4.6 16.6 0.5
NH2 A:ARG391 4.6 17.9 1.0
C A:SER231 4.6 19.8 0.3
CA A:SER231 4.7 20.2 0.3
CG A:LEU389 4.8 17.0 0.5
OG A:SER231 4.8 21.6 0.3
CD A:LYS208 4.8 22.5 1.0
CD2 A:LEU389 4.9 20.2 0.5
N A:GLY229 4.9 15.0 1.0
CG A:LEU389 4.9 19.9 0.5
OG A:SER231 4.9 31.5 0.7

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 17:07:26 2025

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