Atomistry » Calcium » PDB 7g2s-7g3v » 7g3a
Atomistry »
  Calcium »
    PDB 7g2s-7g3v »
      7g3a »

Calcium in PDB 7g3a: Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm, PDB code: 7g3a was solved by M.Stihle, J.Benz, D.Hunziker, H.Richter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.91 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.858, 91.826, 119.462, 90, 90, 90
R / Rfree (%) 18.8 / 22.6

Other elements in 7g3a:

The structure of Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 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 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm (pdb code 7g3a). 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 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm, PDB code: 7g3a:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g3a

Go back to Calcium Binding Sites List in 7g3a
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 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 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca902

b:26.8
occ:1.00
 OG1 A:THR209 1.8 21.5 1.0
OD1 A:ASP171 2.0 24.5 1.0
NE2 A:HIS359 2.1 16.4 1.0
OD2 A:ASP358 2.3 24.6 1.0
CG A:ASP171 2.6 23.0 1.0
OD2 A:ASP171 2.6 32.8 1.0
O A:HOH1063 2.7 43.4 1.0
CE1 A:HIS359 3.0 15.9 1.0
CB A:THR209 3.0 18.2 1.0
CD2 A:HIS359 3.1 16.4 1.0
CG A:ASP358 3.2 23.3 1.0
CG2 A:THR209 3.3 19.8 1.0
CA A:THR209 3.5 17.0 1.0
OD1 A:ASP358 3.5 21.7 1.0
N A:THR209 3.8 16.6 1.0
CB A:ASP171 4.0 20.4 1.0
OD1 A:ASP311 4.0 21.8 1.0
ND1 A:HIS359 4.1 16.7 1.0
O A:HOH1009 4.2 30.7 1.0
CG A:HIS359 4.2 16.4 1.0
CE1 A:HIS474 4.2 18.4 1.0
CG A:ASP311 4.3 20.7 1.0
N A:GLY172 4.3 16.0 1.0
ZN A:ZN905 4.3 21.9 1.0
CA A:ASP171 4.4 18.7 1.0
NE2 A:HIS474 4.4 18.1 1.0
CB A:ASP358 4.6 20.4 1.0
C A:ASP171 4.7 18.9 1.0
CB A:ASP311 4.7 18.6 1.0
OD2 A:ASP311 4.7 22.0 1.0
C A:LYS208 4.7 17.9 1.0
O A:HOH1403 4.7 35.0 1.0
C A:THR209 4.8 17.3 1.0
OH A:TYR306 4.9 28.5 1.0

Calcium binding site 2 out of 2 in 7g3a

Go back to Calcium Binding Sites List in 7g3a
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 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 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:18.5
occ:1.00
 OD1 A:ASN741 2.3 19.6 1.0
OD1 A:ASP743 2.3 23.2 1.0
OD1 A:ASP747 2.3 20.7 1.0
OD1 A:ASP739 2.3 17.3 1.0
O A:HOH1371 2.3 19.5 1.0
O A:LEU745 2.3 17.8 1.0
CG A:ASP743 3.3 20.1 1.0
CG A:ASN741 3.4 22.1 1.0
C A:LEU745 3.5 17.8 1.0
CG A:ASP739 3.5 16.9 1.0
CG A:ASP747 3.6 19.5 1.0
OD2 A:ASP743 3.7 22.0 1.0
ND2 A:ASN741 3.8 22.2 1.0
CA A:ASP739 3.9 16.2 1.0
N A:ASP747 4.0 19.0 1.0
N A:LEU745 4.1 16.8 1.0
C A:ARG746 4.1 18.3 1.0
O A:ARG746 4.2 16.5 1.0
CA A:LEU745 4.2 16.9 1.0
CB A:ASP739 4.2 15.2 1.0
CA A:ASP747 4.2 18.8 1.0
N A:ASP743 4.2 18.1 1.0
OD2 A:ASP747 4.4 21.7 1.0
C A:ASP739 4.4 17.0 1.0
OD2 A:ASP739 4.4 16.2 1.0
CB A:LEU745 4.5 17.6 1.0
N A:ASN741 4.5 17.9 1.0
N A:ARG746 4.5 17.2 1.0
CB A:ASP743 4.5 19.1 1.0
CB A:ASP747 4.5 17.6 1.0
O A:PHE738 4.5 15.2 1.0
OE2 A:GLU751 4.6 32.0 1.0
N A:TYR740 4.7 16.8 1.0
CB A:ASN741 4.7 19.5 1.0
N A:TYR742 4.7 17.9 1.0
CA A:ARG746 4.7 17.6 1.0
CA A:ASP743 4.8 17.4 1.0
O A:HOH1383 4.8 34.9 1.0
C A:ASN741 4.8 20.1 1.0
N A:GLY744 4.9 18.2 1.0
CA A:ASN741 4.9 19.2 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: Wed Jul 9 22:19:53 2025

Last articles

Na in 7A74
Na in 7A70
Na in 7A56
Na in 7A3K
Na in 7A68
Na in 7A3I
Na in 7A5Z
Na in 7A2N
Na in 7A2K
Na in 7A36
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy