Atomistry » Potassium » PDB 7fs1-7g3k » 7g2p
Atomistry »
  Potassium »
    PDB 7fs1-7g3k »
      7g2p »

Potassium in PDB 7g2p: Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm, PDB code: 7g2p 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) 45.89 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.393, 91.776, 120.238, 90, 90, 90
R / Rfree (%) 19.2 / 23.5

Other elements in 7g2p:

The structure of Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm also contains other interesting chemical elements:

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

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm (pdb code 7g2p). 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 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm, PDB code: 7g2p:

Potassium binding site 1 out of 1 in 7g2p

Go back to Potassium Binding Sites List in 7g2p
Potassium binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 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 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K905

b:39.9
occ:1.00
 O A:HOH1222 2.3 46.2 1.0
O A:ASP672 2.3 36.6 1.0
O A:HOH1318 2.4 37.4 1.0
O A:TYR669 2.4 37.1 1.0
O A:MET675 2.4 33.4 1.0
O A:HOH1213 2.5 41.2 1.0
C A:MET675 3.5 34.4 1.0
C A:ASP672 3.5 37.8 1.0
C A:TYR669 3.5 37.3 1.0
N A:MET675 4.2 38.9 1.0
N A:SER676 4.3 30.4 1.0
O A:LYS670 4.3 42.8 1.0
CA A:SER676 4.3 29.8 1.0
CA A:LYS673 4.3 44.1 1.0
CA A:TYR669 4.3 35.9 1.0
N A:LYS673 4.4 39.2 1.0
C A:LYS673 4.4 42.6 1.0
CA A:MET675 4.4 34.8 1.0
N A:LYS670 4.5 40.3 1.0
O A:LYS673 4.5 44.1 1.0
CA A:ASP672 4.5 37.2 1.0
CA A:LYS670 4.6 41.8 1.0
C A:LYS670 4.6 40.1 1.0
CB A:ASP672 4.7 36.8 1.0
N A:ASP672 4.7 44.1 1.0
CB A:TYR669 4.7 34.1 1.0
CB A:SER676 4.9 29.1 1.0
N A:GLN674 4.9 43.4 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 19:59:25 2025

Last articles

Gd in 5KLF
Gd in 5UO9
Gd in 5UO8
Gd in 5UOA
Gd in 5OER
Gd in 5TC9
Gd in 5N35
Gd in 4PHB
Gd in 5FIS
Gd in 5IWT
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy