Atomistry » Potassium » PDB 7fs1-7g3k » 7g2t
Atomistry »
  Potassium »
    PDB 7fs1-7g3k »
      7g2t »

Potassium in PDB 7g2t: Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm, PDB code: 7g2t 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) 45.51 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 82.605, 91.023, 117.171, 90, 90, 90
R / Rfree (%) 17.6 / 20.6

Other elements in 7g2t:

The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Zinc (Zn) 1 atom
Sodium (Na) 1 atom
Calcium (Ca) 2 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm (pdb code 7g2t). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total only one binding site of Potassium was determined in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm, PDB code: 7g2t:

Potassium binding site 1 out of 1 in 7g2t

Go back to Potassium Binding Sites List in 7g2t
Potassium binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K906

b:29.4
occ:1.00
 O A:ASP672 2.2 29.0 1.0
O A:MET675 2.3 26.5 1.0
O A:HOH1442 2.4 34.1 1.0
O A:TYR669 2.4 29.9 1.0
O A:HOH1402 2.4 28.3 1.0
O A:HOH1455 2.6 34.7 1.0
C A:ASP672 3.4 27.7 1.0
C A:MET675 3.5 25.9 1.0
C A:TYR669 3.6 33.6 1.0
N A:MET675 4.1 26.7 1.0
CA A:LYS673 4.2 33.4 1.0
N A:LYS673 4.2 32.2 1.0
N A:SER676 4.3 23.6 1.0
CA A:TYR669 4.3 27.3 1.0
CA A:MET675 4.3 24.4 1.0
C A:LYS673 4.3 34.1 1.0
O A:LYS670 4.4 37.0 1.0
CA A:ASP672 4.4 28.9 1.0
CA A:SER676 4.4 24.5 1.0
N A:ASP672 4.5 27.6 1.0
N A:LYS670 4.5 28.7 1.0
O A:HOH1495 4.5 44.5 1.0
O A:LYS673 4.5 36.7 1.0
O A:HOH1201 4.6 39.5 1.0
CA A:LYS670 4.6 33.5 1.0
C A:LYS670 4.6 30.8 1.0
CB A:ASP672 4.6 28.9 1.0
CB A:TYR669 4.7 28.9 1.0
N A:GLN674 4.8 32.6 1.0
C A:GLN674 4.9 29.6 1.0
CB A:SER676 4.9 25.7 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 19:59:26 2025

Last articles

Mg in 9G0R
Mg in 9G0T
Mg in 9G0O
Mg in 9G0Q
Mg in 9G0S
Mg in 9FVJ
Mg in 9G0P
Mg in 9G2T
Mg in 9G2X
Mg in 9G2Z
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy