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Chlorine in PDB 7g71: Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 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)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm, PDB code: 7g71 was solved by M.Stihle, J.Benz, D.Hunziker, M.Nettekoven, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.02 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.068, 91.933, 120.697, 90, 90, 90
R / Rfree (%) 18.4 / 21.8

Other elements in 7g71:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Potassium (K) 1 atom
Calcium (Ca) 2 atoms

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)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm (pdb code 7g71). 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 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm, PDB code: 7g71:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g71

Go back to Chlorine Binding Sites List in 7g71
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 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)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:28.0
occ:1.00
 CL11 A:XXU901 0.0 28.0 1.0
C8 A:XXU901 1.8 26.0 1.0
C9 A:XXU901 2.7 25.2 1.0
C7 A:XXU901 2.7 29.8 1.0
CL12 A:XXU901 3.2 29.0 1.0
O A:LEU213 3.6 16.6 1.0
O A:HOH1496 3.7 35.2 1.0
C A:LEU213 3.8 16.7 1.0
C10 A:XXU901 3.9 25.9 1.0
CA A:TYR214 4.0 16.4 1.0
CD1 A:TYR214 4.0 16.5 1.0
N A:TYR214 4.0 14.6 1.0
CB A:LEU213 4.0 15.7 1.0
CH2 A:TRP260 4.1 21.9 1.0
C6 A:XXU901 4.1 26.8 1.0
CE1 A:PHE274 4.1 23.7 1.0
CZ A:PHE274 4.3 24.1 1.0
CB A:ALA217 4.3 19.6 1.0
CZ3 A:TRP260 4.3 22.1 1.0
CB A:TYR214 4.4 17.9 1.0
C5 A:XXU901 4.5 26.4 1.0
CA A:LEU213 4.5 15.7 1.0
CG A:TYR214 4.7 16.1 1.0
CD1 A:PHE274 4.9 22.2 1.0
CE1 A:TYR214 4.9 15.0 1.0

Chlorine binding site 2 out of 3 in 7g71

Go back to Chlorine Binding Sites List in 7g71
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 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)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:29.0
occ:1.00
 CL12 A:XXU901 0.0 29.0 1.0
C7 A:XXU901 1.7 29.8 1.0
C8 A:XXU901 2.7 26.0 1.0
C6 A:XXU901 2.8 26.8 1.0
CL11 A:XXU901 3.2 28.0 1.0
CZ3 A:TRP254 3.7 20.8 1.0
CB A:LEU213 3.8 15.7 1.0
CH2 A:TRP254 3.8 20.5 1.0
O A:PHE210 3.9 18.2 1.0
CE1 A:PHE274 3.9 23.7 1.0
C5 A:XXU901 4.0 26.4 1.0
C9 A:XXU901 4.1 25.2 1.0
N A:TYR214 4.1 14.6 1.0
CA A:PHE210 4.1 17.2 1.0
CG A:PHE210 4.2 22.9 1.0
CB A:TYR214 4.2 17.9 1.0
CD2 A:PHE210 4.3 32.1 1.0
CB A:PHE210 4.4 20.5 1.0
CD1 A:PHE210 4.4 32.5 1.0
C A:LEU213 4.4 16.7 1.0
CA A:TYR214 4.5 16.4 1.0
C A:PHE210 4.5 15.2 1.0
C10 A:XXU901 4.5 25.9 1.0
CD1 A:LEU213 4.6 19.7 1.0
CA A:LEU213 4.6 15.7 1.0
CZ A:PHE274 4.7 24.1 1.0
CE2 A:PHE210 4.7 33.5 1.0
CD1 A:PHE274 4.8 22.2 1.0
CG A:LEU213 4.8 16.6 1.0
CE1 A:PHE210 4.9 38.8 1.0
CD1 A:TYR214 4.9 16.5 1.0
CE3 A:TRP254 5.0 19.2 1.0
CG A:TYR214 5.0 16.1 1.0

Chlorine binding site 3 out of 3 in 7g71

Go back to Chlorine Binding Sites List in 7g71
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 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 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:29.6
occ:1.00
 O A:HOH1242 2.9 39.7 1.0
N A:ASN230 3.2 21.7 1.0
NH1 A:ARG391 3.4 19.4 1.0
CA A:GLY229 3.6 18.2 1.0
N A:SER231 3.7 22.6 1.0
NZ A:LYS208 3.7 36.2 1.0
O A:HOH1110 3.8 42.0 1.0
C A:GLY229 3.8 19.2 1.0
O A:SER231 3.8 20.8 1.0
CA A:ASN230 4.2 24.4 1.0
CG1 A:VAL385 4.3 20.8 1.0
CD1 A:LEU389 4.4 18.0 0.3
CG A:LYS208 4.4 26.1 1.0
CB A:ASN230 4.4 23.4 1.0
CD2 A:LEU389 4.4 24.6 0.7
C A:ASN230 4.4 23.5 1.0
CZ A:ARG391 4.4 19.8 1.0
OG A:SER231 4.5 32.4 1.0
CD1 A:LEU389 4.5 23.2 0.7
NH2 A:ARG391 4.6 21.6 1.0
CE A:LYS208 4.6 31.2 1.0
CA A:SER231 4.6 23.7 1.0
C A:SER231 4.7 23.0 1.0
CG A:LEU389 4.8 20.9 0.7
CD2 A:LEU389 4.8 18.5 0.3
CD A:LYS208 4.8 28.6 1.0
N A:GLY229 4.9 16.1 1.0
CG A:LEU389 4.9 17.9 0.3
O A:GLY229 5.0 24.0 1.0
O A:HOH1063 5.0 33.7 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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