Atomistry » Sodium » PDB 7g6y-7gnp » 7g7e
Atomistry »
  Sodium »
    PDB 7g6y-7gnp »
      7g7e »

Sodium in PDB 7g7e: Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm, PDB code: 7g7e was solved by M.Stihle, J.Benz, D.Hunziker, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.00 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.962, 91.337, 119.725, 90, 90, 90
R / Rfree (%) 19.3 / 24.1

Other elements in 7g7e:

The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Calcium (Ca) 1 atom
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom
Potassium (K) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm (pdb code 7g7e). 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 [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm, PDB code: 7g7e:

Sodium binding site 1 out of 1 in 7g7e

Go back to Sodium Binding Sites List in 7g7e
Sodium binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 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 [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na906

b:37.3
occ:1.00
 O A:HOH1373 2.3 32.8 1.0
OG A:SER807 2.3 27.4 1.0
O A:HOH1197 2.4 33.0 1.0
O A:SER804 2.4 25.2 1.0
O A:HOH1065 2.5 29.4 1.0
O A:ASN801 2.6 24.3 1.0
C A:ASN801 3.5 24.7 1.0
C A:SER804 3.5 26.9 1.0
CB A:SER807 3.6 26.7 1.0
CA A:ASP802 3.9 26.8 1.0
N A:ASP802 4.0 25.1 1.0
N A:SER807 4.1 29.6 1.0
O A:ASP802 4.2 26.7 1.0
C A:ASP802 4.2 25.2 1.0
CA A:CYS805 4.2 30.6 1.0
N A:CYS805 4.3 27.3 1.0
C A:CYS805 4.4 32.3 1.0
CA A:SER807 4.4 31.2 1.0
O A:CYS805 4.4 31.3 1.0
N A:SER804 4.5 22.9 1.0
CB A:ASN801 4.5 23.7 1.0
CA A:SER804 4.5 25.0 1.0
CA A:ASN801 4.5 24.6 1.0
O A:HOH1215 4.5 39.0 1.0
OD1 A:ASP802 4.7 32.1 1.0
CB A:SER804 4.9 27.5 1.0
O A:HOH1188 4.9 31.8 1.0
N A:ASN806 4.9 33.6 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

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy