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Calcium in PDB 7g69: Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm, PDB code: 7g69 was solved by M.Stihle, J.Benz, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.92 / 1.61
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.16, 91.84, 119.512, 90, 90, 90
R / Rfree (%) 18.5 / 21.5

Other elements in 7g69:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Sodium (Na) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm (pdb code 7g69). 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 N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm, PDB code: 7g69:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g69

Go back to Calcium Binding Sites List in 7g69
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 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 N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:32.1
occ:1.00
 OD1 A:ASP171 1.9 28.0 1.0
OG1 A:THR209 1.9 22.5 1.0
NE2 A:HIS359 2.1 16.8 1.0
OD2 A:ASP358 2.3 21.1 1.0
CG A:ASP171 2.8 27.0 1.0
CB A:THR209 2.9 20.2 1.0
CE1 A:HIS359 3.0 16.9 1.0
CD2 A:HIS359 3.1 16.8 1.0
CG A:ASP358 3.1 19.1 1.0
CG2 A:THR209 3.1 22.4 1.0
OD2 A:ASP171 3.3 38.1 1.0
CA A:THR209 3.4 18.0 1.0
OD1 A:ASP358 3.4 16.8 1.0
O A:HOH1150 3.8 39.9 1.0
N A:THR209 3.9 16.2 1.0
OD1 A:ASP311 4.0 20.0 1.0
CB A:ASP171 4.0 21.3 1.0
ND1 A:HIS359 4.1 17.3 1.0
CG A:HIS359 4.1 15.2 1.0
N A:GLY172 4.2 17.0 1.0
CA A:ASP171 4.3 17.5 1.0
O A:HOH1003 4.3 28.2 1.0
CE1 A:HIS474 4.4 17.5 1.0
CB A:ASP358 4.4 16.3 1.0
CG A:ASP311 4.4 18.5 1.0
ZN A:ZN905 4.5 19.3 1.0
O A:HOH1526 4.6 30.7 1.0
C A:ASP171 4.6 17.0 1.0
NE2 A:HIS474 4.6 18.6 1.0
C A:THR209 4.7 18.4 1.0
C A:LYS208 4.7 16.9 1.0
CB A:ASP311 4.8 17.5 1.0
OH A:TYR306 4.9 29.6 1.0
OD2 A:ASP311 5.0 20.6 1.0
CA A:GLY172 5.0 15.9 1.0

Calcium binding site 2 out of 2 in 7g69

Go back to Calcium Binding Sites List in 7g69
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 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 N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:16.9
occ:1.00
 O A:HOH1472 2.2 22.6 1.0
O A:LEU745 2.3 18.8 1.0
OD1 A:ASP739 2.3 15.7 1.0
OD1 A:ASN741 2.3 18.9 1.0
OD1 A:ASP747 2.3 18.6 1.0
OD1 A:ASP743 2.4 18.5 1.0
CG A:ASP743 3.3 19.4 1.0
CG A:ASN741 3.4 20.5 1.0
C A:LEU745 3.4 16.6 1.0
CG A:ASP739 3.5 16.3 1.0
CG A:ASP747 3.5 17.9 1.0
OD2 A:ASP743 3.7 20.7 1.0
ND2 A:ASN741 3.8 23.2 1.0
CA A:ASP739 4.0 15.3 1.0
N A:ASP747 4.0 15.8 1.0
C A:ARG746 4.1 18.1 1.0
N A:LEU745 4.1 17.2 1.0
CA A:ASP747 4.1 16.4 1.0
O A:ARG746 4.2 17.6 1.0
CB A:ASP739 4.2 16.0 1.0
CA A:LEU745 4.2 17.2 1.0
N A:ASP743 4.2 18.1 1.0
OD2 A:ASP739 4.4 16.4 1.0
CB A:ASP747 4.4 17.4 1.0
OD2 A:ASP747 4.4 19.2 1.0
C A:ASP739 4.5 16.6 1.0
N A:ARG746 4.5 16.9 1.0
N A:ASN741 4.5 17.1 1.0
CB A:LEU745 4.5 17.4 1.0
O A:PHE738 4.5 15.9 1.0
CB A:ASP743 4.5 19.0 1.0
OE2 A:GLU751 4.6 33.2 1.0
O A:HOH1342 4.7 34.2 1.0
CB A:ASN741 4.7 19.2 1.0
N A:TYR740 4.7 15.5 1.0
CA A:ARG746 4.7 16.3 1.0
N A:TYR742 4.8 17.1 1.0
CA A:ASP743 4.8 18.3 1.0
C A:ASN741 4.8 18.5 1.0
CA A:ASN741 4.9 17.7 1.0
N A:GLY744 4.9 17.9 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 15:55:17 2025

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