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Calcium 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:

Chlorine (Cl) 3 atoms
Zinc (Zn) 1 atom
Potassium (K) 1 atom

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium 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 Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g71

Go back to Calcium Binding Sites List in 7g71
Calcium binding site 1 out of 2 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 Calcium with other atoms in the Ca 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:Ca903

b:47.5
occ:1.00
 OD1 A:ASP171 1.7 25.7 1.0
OG1 A:THR209 2.0 28.4 1.0
NE2 A:HIS359 2.1 15.8 1.0
OD2 A:ASP358 2.4 19.9 1.0
CG A:ASP171 2.6 21.9 1.0
CE1 A:HIS359 2.9 14.1 1.0
CB A:THR209 2.9 22.9 1.0
OD2 A:ASP171 3.1 31.7 1.0
CD2 A:HIS359 3.1 16.9 1.0
CG2 A:THR209 3.2 27.1 1.0
CG A:ASP358 3.2 21.5 1.0
CA A:THR209 3.4 17.3 1.0
OD1 A:ASP358 3.5 18.3 1.0
O A:HOH1067 3.5 32.9 1.0
N A:THR209 3.9 16.8 1.0
CB A:ASP171 3.9 17.7 1.0
OD1 A:ASP311 3.9 18.2 1.0
ND1 A:HIS359 4.0 16.4 1.0
CG A:HIS359 4.2 17.4 1.0
N A:GLY172 4.2 17.2 1.0
CA A:ASP171 4.2 18.1 1.0
CG A:ASP311 4.3 19.9 1.0
CE1 A:HIS474 4.4 16.7 1.0
ZN A:ZN902 4.4 18.3 1.0
CB A:ASP358 4.5 17.3 1.0
O A:HOH1465 4.5 21.0 1.0
C A:ASP171 4.5 17.6 1.0
NE2 A:HIS474 4.6 17.8 1.0
C A:THR209 4.7 16.6 1.0
CB A:ASP311 4.7 16.6 1.0
C A:LYS208 4.8 16.8 1.0
OH A:TYR306 4.8 26.3 1.0
OD2 A:ASP311 4.9 20.8 1.0
CA A:GLY172 5.0 14.7 1.0

Calcium binding site 2 out of 2 in 7g71

Go back to Calcium Binding Sites List in 7g71
Calcium binding site 2 out of 2 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 Calcium with other atoms in the Ca 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:Ca904

b:14.9
occ:1.00
 O A:LEU745 2.3 15.0 1.0
OD1 A:ASP747 2.3 17.5 1.0
OD1 A:ASP739 2.3 15.1 1.0
OD1 A:ASN741 2.3 19.4 1.0
O A:HOH1481 2.4 19.0 1.0
OD1 A:ASP743 2.4 17.1 1.0
CG A:ASP743 3.3 17.6 1.0
CG A:ASP739 3.4 15.5 1.0
CG A:ASN741 3.4 23.5 1.0
C A:LEU745 3.4 16.4 1.0
CG A:ASP747 3.5 20.4 1.0
OD2 A:ASP743 3.6 19.0 1.0
ND2 A:ASN741 3.9 27.1 1.0
N A:ASP747 3.9 15.8 1.0
CA A:ASP739 3.9 14.5 1.0
C A:ARG746 4.0 15.7 1.0
N A:LEU745 4.0 13.2 1.0
CA A:ASP747 4.1 17.0 1.0
CB A:ASP739 4.1 16.9 1.0
CA A:LEU745 4.2 15.4 1.0
O A:ARG746 4.2 17.1 1.0
N A:ASP743 4.3 15.3 1.0
OD2 A:ASP739 4.3 15.0 1.0
O A:PHE738 4.4 15.3 1.0
CB A:ASP747 4.4 17.7 1.0
OD2 A:ASP747 4.5 19.5 1.0
N A:ARG746 4.5 15.0 1.0
C A:ASP739 4.5 16.2 1.0
CB A:LEU745 4.5 16.3 1.0
N A:ASN741 4.5 16.6 1.0
CB A:ASP743 4.5 17.4 1.0
O A:HOH1432 4.6 27.2 1.0
CA A:ARG746 4.6 16.2 0.5
OE2 A:GLU751 4.7 28.5 1.0
CA A:ARG746 4.7 15.1 0.5
CB A:ASN741 4.7 18.7 1.0
N A:TYR740 4.7 15.6 1.0
N A:TYR742 4.8 18.3 1.0
N A:GLY744 4.8 14.6 1.0
CA A:ASP743 4.8 16.6 1.0
C A:ASN741 4.9 17.8 1.0
CA A:ASN741 4.9 18.3 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 15:59:21 2025

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