Atomistry » Calcium » PDB 7g77-7jl8 » 7g7r
Atomistry »
  Calcium »
    PDB 7g77-7jl8 »
      7g7r »

Calcium in PDB 7g7r: Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm, PDB code: 7g7r was solved by M.Stihle, J.Benz, D.Hunziker, A.Pfiffner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.88 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.366, 91.833, 119.942, 90, 90, 90
R / Rfree (%) 18.7 / 24.2

Other elements in 7g7r:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm also contains other interesting chemical elements:

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

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm (pdb code 7g7r). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm, PDB code: 7g7r:

Calcium binding site 1 out of 1 in 7g7r

Go back to Calcium Binding Sites List in 7g7r
Calcium binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 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 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:25.4
occ:1.00
 O A:HOH1267 2.2 29.8 1.0
OD1 A:ASP747 2.2 28.1 1.0
O A:LEU745 2.3 21.2 1.0
OD1 A:ASP743 2.3 27.2 1.0
OD1 A:ASN741 2.3 28.8 1.0
OD1 A:ASP739 2.4 24.4 1.0
CG A:ASP743 3.3 26.0 1.0
CG A:ASN741 3.4 32.2 1.0
C A:LEU745 3.5 24.5 1.0
CG A:ASP747 3.5 29.8 1.0
CG A:ASP739 3.5 27.8 1.0
OD2 A:ASP743 3.7 27.0 1.0
ND2 A:ASN741 3.9 34.9 1.0
N A:ASP747 3.9 25.0 1.0
CA A:ASP739 4.0 27.0 1.0
C A:ARG746 4.0 27.4 1.0
N A:LEU745 4.0 23.9 1.0
CA A:ASP747 4.2 27.0 1.0
CA A:LEU745 4.2 23.6 1.0
O A:ARG746 4.2 25.5 1.0
CB A:ASP739 4.3 24.0 1.0
OD2 A:ASP747 4.3 31.3 1.0
N A:ASP743 4.4 25.7 1.0
O A:PHE738 4.4 25.2 1.0
CB A:ASP747 4.4 28.2 1.0
CB A:LEU745 4.5 25.1 1.0
N A:ASN741 4.5 29.3 1.0
C A:ASP739 4.5 27.3 1.0
N A:ARG746 4.5 25.2 1.0
OD2 A:ASP739 4.5 27.4 1.0
CB A:ASP743 4.6 24.7 1.0
CA A:ARG746 4.7 26.2 1.0
CB A:ASN741 4.7 27.9 1.0
N A:GLY744 4.8 25.8 1.0
N A:TYR740 4.8 27.4 1.0
N A:TYR742 4.8 27.9 1.0
OE2 A:GLU751 4.8 49.2 1.0
CA A:ASP743 4.9 25.3 1.0
C A:ASN741 4.9 31.6 1.0
CA A:ASN741 4.9 28.2 1.0
O A:ASP739 5.0 24.3 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 16:05:08 2025

Last articles

Na in 7G60
Na in 7G6D
Na in 7G61
Na in 7G5Z
Na in 7G5W
Na in 7G63
Na in 7G64
Na in 7G5U
Na in 7G5V
Na in 7G5T
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy