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Potassium in PDB 5k03: Crystal Structure of Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine

Enzymatic activity of Crystal Structure of Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine

All present enzymatic activity of Crystal Structure of Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine:
2.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine, PDB code: 5k03 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) 30.49 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 33.357, 59.670, 106.395, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 25.3

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine (pdb code 5k03). 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 Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine, PDB code: 5k03:

Potassium binding site 1 out of 1 in 5k03

Go back to Potassium Binding Sites List in 5k03
Potassium binding site 1 out of 1 in the Crystal Structure of Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine


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 Comt in Complex with 2,6-Dimethyl-3-(1H-Pyrazol- 3-Yl)Imidazo[1,2-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K302

b:32.2
occ:1.00
 O A:SER186 2.6 24.7 1.0
O A:PHE189 2.7 34.4 1.0
O A:ARG184 2.8 29.6 1.0
O A:VAL183 2.8 22.8 1.0
O A:HOH542 3.0 26.2 1.0
C A:ARG184 3.3 26.4 1.0
C A:SER186 3.6 25.7 1.0
C A:PHE189 3.7 26.9 1.0
N A:SER186 3.8 29.6 1.0
CA A:ARG184 3.8 25.1 1.0
C A:VAL183 3.9 22.9 1.0
N A:GLY185 4.0 21.2 1.0
C A:GLY185 4.2 32.2 1.0
CA A:SER186 4.3 24.3 1.0
N A:ARG184 4.4 24.5 1.0
CA A:GLY185 4.4 25.8 1.0
CA A:PHE189 4.5 21.4 1.0
CB A:PHE189 4.6 22.7 1.0
SG A:CYS191 4.6 31.9 1.0
N A:PHE189 4.6 20.9 1.0
N A:SER187 4.6 27.3 1.0
N A:GLU190 4.7 26.4 1.0
CA A:GLU190 4.8 25.6 1.0
CA A:SER187 4.8 26.6 1.0
O A:GLY185 4.9 30.4 1.0

Reference:

C.Lerner, R.Jakob-Roetne, B.Buettelmann, A.Ehler, M.Rudolph, R.M.Rodriguez Sarmiento. Design of Potent and Druglike Nonphenolic Inhibitors For Catechol O-Methyltransferase Derived From A Fragment Screening Approach Targeting the S-Adenosyl-L-Methionine Pocket. J. Med. Chem. V. 59 10163 2016.
ISSN: ISSN 1520-4804
PubMed: 27685665
DOI: 10.1021/ACS.JMEDCHEM.6B00927
Page generated: Mon Aug 12 13:57:55 2024

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