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Chlorine in PDB 7g6u: Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm, PDB code: 7g6u 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) 45.70 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.704, 91.407, 119.207, 90, 90, 90
R / Rfree (%) 18.5 / 21.6

Other elements in 7g6u:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 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 N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm (pdb code 7g6u). 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 N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm, PDB code: 7g6u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g6u

Go back to Chlorine Binding Sites List in 7g6u
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 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 N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:38.7
occ:1.00
 CL9 A:XFT901 0.0 38.7 1.0
C5 A:XFT901 1.7 38.5 1.0
C6 A:XFT901 2.7 38.0 1.0
C4 A:XFT901 2.7 36.6 1.0
CL10 A:XFT901 3.1 41.8 1.0
CB A:LEU213 3.7 16.9 1.0
CZ3 A:TRP254 3.8 23.7 1.0
CE1 A:PHE274 3.8 40.1 1.0
CH2 A:TRP254 3.9 25.1 1.0
CD2 A:PHE210 4.0 38.9 1.0
O A:PHE210 4.0 16.1 1.0
N A:TYR214 4.0 14.1 1.0
C1 A:XFT901 4.0 37.8 1.0
C3 A:XFT901 4.1 37.6 1.0
CB A:TYR214 4.2 15.1 1.0
CG A:PHE210 4.2 29.6 1.0
C A:LEU213 4.3 13.7 1.0
CA A:PHE210 4.3 18.0 1.0
CD1 A:LEU213 4.4 22.1 1.0
CE2 A:PHE210 4.4 42.6 1.0
CA A:TYR214 4.4 13.5 1.0
CB A:PHE210 4.5 21.0 1.0
C2 A:XFT901 4.6 38.3 1.0
CA A:LEU213 4.6 15.1 1.0
CD1 A:PHE274 4.6 38.1 1.0
C A:PHE210 4.7 15.7 1.0
CZ A:PHE274 4.7 42.1 1.0
CG A:LEU213 4.7 19.1 1.0
CD1 A:TYR214 4.7 17.1 1.0
CD1 A:PHE210 4.9 33.6 1.0
CG A:TYR214 4.9 14.4 1.0
O A:LEU213 5.0 15.2 1.0

Chlorine binding site 2 out of 2 in 7g6u

Go back to Chlorine Binding Sites List in 7g6u
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 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 N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:41.8
occ:1.00
 CL10 A:XFT901 0.0 41.8 1.0
C4 A:XFT901 1.7 36.6 1.0
C5 A:XFT901 2.7 38.5 1.0
C3 A:XFT901 2.7 37.6 1.0
CL9 A:XFT901 3.1 38.7 1.0
O A:HOH1459 3.6 38.1 1.0
O A:LEU213 3.6 15.2 1.0
C A:LEU213 3.8 13.7 1.0
CH2 A:TRP260 3.9 20.4 1.0
CE1 A:PHE274 3.9 40.1 1.0
C2 A:XFT901 4.0 38.3 1.0
CD1 A:TYR214 4.0 17.1 1.0
C6 A:XFT901 4.0 38.0 1.0
CZ3 A:TRP260 4.1 21.6 1.0
CA A:TYR214 4.1 13.5 1.0
CB A:LEU213 4.1 16.9 1.0
CB A:ALA217 4.1 16.7 1.0
N A:TYR214 4.1 14.1 1.0
CZ A:PHE274 4.3 42.1 1.0
C1 A:XFT901 4.5 37.8 1.0
CA A:LEU213 4.6 15.1 1.0
CD1 A:PHE274 4.6 38.1 1.0
CB A:TYR214 4.6 15.1 1.0
CG A:TYR214 4.8 14.4 1.0
CE1 A:TYR214 4.9 16.3 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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