Atomistry » Sodium » PDB 7g6y-7gnp » 7g73
Atomistry »
  Sodium »
    PDB 7g6y-7gnp »
      7g73 »

Sodium in PDB 7g73: Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm, PDB code: 7g73 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) 49.02 / 1.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.221, 91.859, 120.559, 90, 90, 90
R / Rfree (%) 16.7 / 19.5

Other elements in 7g73:

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Potassium (K) 1 atom
Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm (pdb code 7g73). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm, PDB code: 7g73:

Sodium binding site 1 out of 1 in 7g73

Go back to Sodium Binding Sites List in 7g73
Sodium binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 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 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na905

b:27.9
occ:1.00
 O A:ASN801 2.4 23.0 1.0
OG A:SER807 2.4 27.0 1.0
O A:HOH1501 2.4 29.7 1.0
O A:HOH1611 2.4 35.6 1.0
O A:SER804 2.5 27.1 1.0
O A:HOH1085 2.6 30.9 1.0
C A:ASN801 3.3 27.0 1.0
CB A:SER807 3.3 26.3 1.0
C A:SER804 3.5 26.9 1.0
CA A:ASP802 3.8 26.1 1.0
N A:ASP802 3.9 23.7 1.0
O A:HOH1704 3.9 50.9 1.0
N A:SER807 4.1 28.2 1.0
O A:HOH1664 4.1 44.9 1.0
C A:ASP802 4.1 22.9 1.0
O A:ASP802 4.2 23.0 1.0
CA A:CYS805 4.2 25.7 1.0
CA A:SER807 4.3 27.1 1.0
CB A:ASN801 4.3 21.7 1.0
N A:SER804 4.3 22.4 1.0
O A:HOH1048 4.3 32.6 1.0
N A:CYS805 4.3 24.4 1.0
CA A:SER804 4.4 25.3 1.0
CA A:ASN801 4.4 21.5 1.0
C A:CYS805 4.4 26.8 1.0
O A:CYS805 4.6 33.0 1.0
OD1 A:ASP802 4.6 35.2 1.0
O A:HOH1314 4.6 31.3 1.0
CB A:SER804 4.7 21.1 1.0
O A:HOH1286 4.7 31.7 1.0
C A:SER807 4.9 31.7 1.0
N A:GLU803 5.0 22.6 1.0
N A:ASN806 5.0 29.5 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 23:32:56 2025

Last articles

Mg in 5F3R
Mg in 5F35
Mg in 5F2T
Mg in 5F2R
Mg in 5F0X
Mg in 5EZY
Mg in 5F2E
Mg in 5F05
Mg in 5EZ6
Mg in 5F0Q
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy