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Chlorine in PDB 7g6l: Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm, PDB code: 7g6l 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) 45.74 / 1.49
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.765, 91.472, 119.345, 90, 90, 90
R / Rfree (%) 18.3 / 21.1

Other elements in 7g6l:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Sodium (Na) 2 atoms
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- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm (pdb code 7g6l). 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- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm, PDB code: 7g6l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g6l

Go back to Chlorine Binding Sites List in 7g6l
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 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- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:23.6
occ:1.00
 CL9 A:XUI904 0.0 23.6 1.0
C5 A:XUI904 1.7 23.2 1.0
C6 A:XUI904 2.7 22.4 1.0
C4 A:XUI904 2.7 21.4 1.0
CL10 A:XUI904 3.1 26.1 1.0
CB A:LEU213 3.7 15.7 1.0
CZ3 A:TRP254 3.7 19.3 1.0
CD2 A:PHE210 3.8 29.0 1.0
CE1 A:PHE274 3.8 19.5 1.0
CH2 A:TRP254 3.9 20.3 1.0
N A:TYR214 3.9 12.8 1.0
O A:PHE210 4.0 14.5 1.0
C1 A:XUI904 4.0 22.3 1.0
C3 A:XUI904 4.0 22.8 1.0
CB A:TYR214 4.1 13.2 1.0
CE2 A:PHE210 4.2 28.9 1.0
CG A:PHE210 4.2 22.4 1.0
C A:LEU213 4.3 13.3 1.0
CA A:PHE210 4.3 16.4 1.0
CA A:TYR214 4.3 12.4 1.0
C2 A:XUI904 4.5 22.5 1.0
CB A:PHE210 4.6 17.8 1.0
CA A:LEU213 4.6 13.9 1.0
CD1 A:PHE274 4.6 20.3 1.0
C A:PHE210 4.6 14.8 1.0
CD1 A:LEU213 4.7 20.1 1.0
CD1 A:TYR214 4.7 14.8 1.0
CZ A:PHE274 4.8 19.7 1.0
CG A:TYR214 4.8 13.5 1.0
CZ A:PHE210 4.8 26.9 1.0
CD1 A:PHE210 4.8 26.5 1.0
CG A:LEU213 4.9 17.5 1.0
O A:LEU213 4.9 14.5 1.0

Chlorine binding site 2 out of 2 in 7g6l

Go back to Chlorine Binding Sites List in 7g6l
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 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- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:26.1
occ:1.00
 CL10 A:XUI904 0.0 26.1 1.0
C4 A:XUI904 1.7 21.4 1.0
C3 A:XUI904 2.7 22.8 1.0
C5 A:XUI904 2.7 23.2 1.0
CL9 A:XUI904 3.1 23.6 1.0
O A:LEU213 3.6 14.5 1.0
O A:HOH1456 3.6 25.8 1.0
C A:LEU213 3.9 13.3 1.0
CE1 A:PHE274 3.9 19.5 1.0
CD1 A:TYR214 4.0 14.8 1.0
C2 A:XUI904 4.0 22.5 1.0
C6 A:XUI904 4.0 22.4 1.0
N A:TYR214 4.1 12.8 1.0
CA A:TYR214 4.1 12.4 1.0
CB A:ALA217 4.1 17.7 1.0
CB A:LEU213 4.2 15.7 1.0
CH2 A:TRP260 4.2 21.1 1.0
CZ3 A:TRP260 4.3 20.0 1.0
CZ A:PHE274 4.4 19.7 1.0
C1 A:XUI904 4.5 22.3 1.0
CD1 A:PHE274 4.6 20.3 1.0
CB A:TYR214 4.6 13.2 1.0
CA A:LEU213 4.6 13.9 1.0
O A:HOH1480 4.7 31.0 1.0
CG A:TYR214 4.8 13.5 1.0
CB A:PHE273 4.9 18.4 1.0
CE1 A:TYR214 4.9 15.2 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: Sun Jul 13 01:13:08 2025

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