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Sodium in PDB 5k0e: Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole

Enzymatic activity of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole

All present enzymatic activity of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole:
2.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0e was solved by A.Ehler, R.M.Rodriguez-Sarmiento, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.67 / 2.30
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 77.793, 108.307, 69.302, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 25.5

Other elements in 5k0e:

The structure of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole (pdb code 5k0e). 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 Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0e:

Sodium binding site 1 out of 1 in 5k0e

Go back to Sodium Binding Sites List in 5k0e
Sodium binding site 1 out of 1 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole


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 Comt in Complex with 2,4-Dimethyl-5-[3-(2- Phenylpropan-2-Yl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na301

b:58.0
occ:1.00
 O A:PHE189 2.3 55.2 1.0
O A:HOH445 2.5 36.9 1.0
O A:SER186 2.6 54.2 1.0
O A:VAL183 2.7 46.3 1.0
O A:ARG184 2.8 60.9 1.0
C A:ARG184 3.3 48.6 1.0
C A:PHE189 3.5 58.0 1.0
CA A:ARG184 3.6 47.6 1.0
C A:SER186 3.7 60.6 1.0
C A:VAL183 3.8 46.6 1.0
N A:SER186 4.2 58.5 1.0
N A:ARG184 4.2 47.0 1.0
SG A:CYS191 4.2 58.7 1.0
N A:GLY185 4.2 54.9 1.0
N A:GLU190 4.4 58.0 1.0
C A:GLY185 4.4 55.6 1.0
CA A:GLU190 4.4 56.4 1.0
CA A:PHE189 4.4 52.6 1.0
CA A:SER186 4.5 57.0 1.0
CB A:PHE189 4.6 40.1 1.0
N A:PHE189 4.6 53.4 1.0
N A:CYS191 4.7 47.5 1.0
N A:SER187 4.7 55.4 1.0
O A:HOH455 4.8 54.7 1.0
CA A:GLY185 4.8 56.4 1.0
O A:GLY185 4.8 63.7 1.0
CB A:CYS191 4.9 50.9 1.0
CA A:SER187 4.9 51.8 1.0
CB A:ARG184 4.9 44.4 1.0
C A:GLU190 5.0 51.1 1.0

Reference:

A.Ehler, R.M.Rodriguez-Sarmiento, M.G.Rudolph. Crystal Structure of Comt To Be Published.
Page generated: Tue Dec 15 11:09:12 2020

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