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Sodium 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
Calcium (Ca) 2 atoms

Sodium Binding Sites:

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

Sodium binding site 1 out of 2 in 7g69

Go back to Sodium Binding Sites List in 7g69
Sodium 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 Sodium with other atoms in the Na 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:Na906

b:25.8
occ:1.00
 OG A:SER807 2.3 20.8 1.0
O A:HOH1535 2.3 31.7 1.0
O A:SER804 2.4 21.5 1.0
O A:HOH1305 2.4 26.9 1.0
O A:ASN801 2.5 19.6 1.0
O A:HOH1211 2.6 27.4 1.0
C A:ASN801 3.4 20.0 1.0
CB A:SER807 3.4 20.9 1.0
C A:SER804 3.5 21.7 1.0
CA A:ASP802 3.8 22.4 1.0
N A:ASP802 4.0 19.8 1.0
N A:SER807 4.1 22.2 1.0
C A:ASP802 4.2 21.4 1.0
CA A:CYS805 4.3 23.7 1.0
O A:ASP802 4.3 20.2 1.0
CA A:SER807 4.3 23.4 1.0
CB A:ASN801 4.3 20.3 1.0
N A:CYS805 4.3 21.8 1.0
O A:HOH1170 4.3 35.3 1.0
C A:CYS805 4.4 24.3 1.0
O A:CYS805 4.4 25.2 1.0
N A:SER804 4.4 18.6 1.0
CA A:ASN801 4.4 20.1 1.0
CA A:SER804 4.5 19.9 1.0
O A:HOH1230 4.6 27.1 1.0
OD1 A:ASP802 4.7 28.7 1.0
O A:HOH1338 4.8 34.2 1.0
CB A:SER804 4.9 20.7 1.0
N A:ASN806 4.9 23.2 1.0

Sodium binding site 2 out of 2 in 7g69

Go back to Sodium Binding Sites List in 7g69
Sodium 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 Sodium with other atoms in the Na 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:Na908

b:27.6
occ:1.00
 O A:TYR669 2.3 25.6 1.0
O A:MET675 2.3 25.6 1.0
O A:ASP672 2.3 29.1 1.0
O A:HOH1473 2.5 32.6 1.0
O A:HOH1571 2.9 43.0 1.0
C A:TYR669 3.4 26.3 1.0
C A:MET675 3.5 24.4 1.0
C A:ASP672 3.5 27.3 1.0
N A:MET675 4.1 25.3 1.0
CA A:TYR669 4.1 21.2 1.0
CA A:MET675 4.3 23.9 1.0
N A:SER676 4.4 20.4 1.0
N A:LYS673 4.4 27.0 1.0
O A:LYS670 4.4 31.6 1.0
CA A:ASP672 4.4 26.4 1.0
CA A:LYS673 4.4 31.1 1.0
N A:LYS670 4.4 27.2 1.0
N A:ASP672 4.4 29.2 1.0
CA A:SER676 4.4 20.2 1.0
CB A:TYR669 4.5 22.9 1.0
O A:HOH1595 4.5 42.6 1.0
C A:LYS673 4.5 29.4 1.0
C A:LYS670 4.6 31.1 1.0
CB A:ASP672 4.6 26.3 1.0
CA A:LYS670 4.6 29.9 1.0
O A:LYS673 4.7 28.6 1.0
CB A:MET675 4.9 23.0 1.0
N A:GLN674 5.0 27.5 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 23:25:46 2025

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