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Chlorine in PDB 7g73: Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm, PDB code: 7g73 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) 49.02 / 1.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.221, 91.859, 120.559, 90, 90, 90
R / Rfree (%) 16.7 / 19.5

Other elements in 7g73:

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm (pdb code 7g73). 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 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm, PDB code: 7g73:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g73

Go back to Chlorine Binding Sites List in 7g73
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 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 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:38.1
occ:1.00
 CL34 A:XEE901 0.0 38.1 1.0
C30 A:XEE901 1.7 24.5 1.0
C32 A:XEE901 2.6 28.8 1.0
C31 A:XEE901 2.6 23.1 1.0
CL35 A:XEE901 3.1 27.2 1.0
O A:HOH1535 3.7 36.3 1.0
O A:LEU213 3.7 17.9 1.0
CD1 A:TYR214 3.8 16.9 1.0
CH2 A:TRP260 3.8 23.4 1.0
CZ A:PHE274 3.8 21.5 1.0
C33 A:XEE901 3.9 22.7 1.0
C29 A:XEE901 3.9 28.4 1.0
C A:LEU213 3.9 16.9 1.0
CA A:TYR214 3.9 14.2 1.0
N A:TYR214 4.0 16.1 1.0
CZ3 A:TRP260 4.1 23.9 1.0
CE1 A:PHE274 4.2 23.3 1.0
CB A:ALA217 4.2 20.2 1.0
CB A:LEU213 4.3 17.9 1.0
C28 A:XEE901 4.3 21.3 1.0
CB A:TYR214 4.4 16.3 1.0
CE2 A:PHE274 4.4 28.6 1.0
CG A:TYR214 4.6 18.4 1.0
CE1 A:TYR214 4.7 17.7 1.0
O A:HOH1625 4.7 44.5 1.0
CA A:LEU213 4.8 18.6 1.0
CZ3 A:TRP254 4.9 19.8 1.0

Chlorine binding site 2 out of 2 in 7g73

Go back to Chlorine Binding Sites List in 7g73
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 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 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:27.2
occ:1.00
 CL35 A:XEE901 0.0 27.2 1.0
C31 A:XEE901 1.7 23.1 1.0
C33 A:XEE901 2.6 22.7 1.0
C30 A:XEE901 2.8 24.5 1.0
CL34 A:XEE901 3.1 38.1 1.0
O A:PHE210 3.7 18.9 1.0
CZ3 A:TRP254 3.7 19.8 1.0
N A:TYR214 3.7 16.1 1.0
CD2 A:PHE210 3.7 28.4 1.0
CB A:LEU213 3.7 17.9 1.0
CH2 A:TRP254 3.9 20.5 1.0
CB A:TYR214 3.9 16.3 1.0
CG A:PHE210 3.9 25.6 1.0
CA A:PHE210 3.9 18.0 1.0
C28 A:XEE901 4.0 21.3 1.0
CE1 A:PHE274 4.0 23.3 1.0
C32 A:XEE901 4.1 28.8 1.0
CA A:TYR214 4.1 14.2 1.0
C A:LEU213 4.1 16.9 1.0
CB A:PHE210 4.2 19.0 1.0
CE2 A:PHE210 4.2 32.0 1.0
C A:PHE210 4.2 17.1 1.0
CZ A:PHE274 4.3 21.5 1.0
CA A:LEU213 4.5 18.6 1.0
C29 A:XEE901 4.6 28.4 1.0
CD1 A:PHE210 4.6 31.1 1.0
CD1 A:TYR214 4.7 16.9 1.0
CG A:TYR214 4.7 18.4 1.0
O A:LEU213 4.8 17.9 1.0
CZ A:PHE210 4.8 27.3 1.0
CE3 A:TRP254 4.9 20.9 1.0
N A:LEU213 5.0 16.3 1.0
O A:THR209 5.0 17.8 1.0
CG A:LEU213 5.0 22.2 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 17:07:26 2025

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