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Potassium in PDB 5k0n: Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole

Enzymatic activity of Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole

All present enzymatic activity of Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole:
2.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole, PDB code: 5k0n was solved by A.Ehler, R.M.Rodriguez-Sarmiento, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.42 / 1.99
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.023, 69.890, 104.102, 90.00, 94.09, 90.00
R / Rfree (%) 18.4 / 23.3

Other elements in 5k0n:

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

Magnesium (Mg) 4 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole (pdb code 5k0n). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole, PDB code: 5k0n:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in 5k0n

Go back to Potassium Binding Sites List in 5k0n
Potassium binding site 1 out of 4 in the Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole


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 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K305

b:53.7
occ:1.00
 O A:PHE189 2.4 37.8 1.0
O A:SER186 2.5 37.2 1.0
O A:VAL183 2.5 31.9 1.0
O A:ARG184 2.6 36.8 1.0
O A:HOH493 2.7 37.8 1.0
C A:ARG184 3.1 33.6 1.0
O A:HOH504 3.2 51.4 1.0
CA A:ARG184 3.4 36.5 1.0
C A:SER186 3.6 37.0 1.0
C A:VAL183 3.6 33.6 1.0
C A:PHE189 3.6 33.9 1.0
N A:SER186 3.8 35.9 1.0
N A:ARG184 4.0 30.9 1.0
N A:GLY185 4.1 36.4 1.0
CA A:SER186 4.2 37.6 1.0
SG A:CYS191 4.3 33.7 1.0
C A:GLY185 4.3 40.3 1.0
CA A:PHE189 4.4 31.3 1.0
N A:PHE189 4.4 35.8 1.0
CB A:PHE189 4.5 28.1 1.0
N A:SER187 4.6 39.7 1.0
CA A:GLY185 4.6 40.3 1.0
N A:GLU190 4.6 30.8 1.0
CB A:ARG184 4.8 35.0 1.0
CA A:SER187 4.8 39.1 1.0
CA A:GLU190 4.8 34.6 1.0
N A:CYS191 4.9 31.5 1.0
CA A:VAL183 4.9 27.0 1.0
O A:GLY185 5.0 41.3 1.0
CB A:SER186 5.0 36.6 1.0

Potassium binding site 2 out of 4 in 5k0n

Go back to Potassium Binding Sites List in 5k0n
Potassium binding site 2 out of 4 in the Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K304

b:49.2
occ:1.00
 O B:VAL183 2.5 28.3 1.0
O B:PHE189 2.5 32.7 1.0
O B:SER186 2.6 34.1 1.0
O B:HOH534 2.6 41.6 1.0
O B:ARG184 2.6 33.1 1.0
O B:HOH513 2.7 37.4 1.0
C B:ARG184 3.1 31.8 1.0
CA B:ARG184 3.4 30.5 1.0
C B:VAL183 3.5 27.8 1.0
C B:SER186 3.5 34.2 1.0
C B:PHE189 3.7 29.2 1.0
N B:SER186 3.7 33.4 1.0
N B:ARG184 3.9 28.9 1.0
N B:GLY185 4.0 34.5 1.0
C B:GLY185 4.1 37.6 1.0
CA B:SER186 4.2 32.7 1.0
SG B:CYS191 4.2 32.5 1.0
O B:HOH525 4.3 49.1 1.0
CB B:PHE189 4.4 28.8 1.0
CA B:PHE189 4.4 28.2 1.0
N B:PHE189 4.5 29.6 1.0
N B:SER187 4.5 34.6 1.0
CA B:GLY185 4.5 33.6 1.0
O B:GLY185 4.6 39.0 1.0
N B:GLU190 4.7 30.5 1.0
CB B:ARG184 4.7 32.6 1.0
CA B:SER187 4.8 38.0 1.0
CA B:GLU190 4.8 32.3 1.0
CA B:VAL183 4.9 23.5 1.0
N B:CYS191 4.9 32.7 1.0
CB B:CYS191 5.0 28.7 1.0

Potassium binding site 3 out of 4 in 5k0n

Go back to Potassium Binding Sites List in 5k0n
Potassium binding site 3 out of 4 in the Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K305

b:48.5
occ:1.00
 O C:VAL183 2.4 25.4 1.0
O C:PHE189 2.4 31.4 1.0
O C:SER186 2.5 35.9 1.0
O C:ARG184 2.7 36.0 1.0
O C:HOH522 2.8 55.1 1.0
O C:HOH519 2.8 36.3 1.0
C C:ARG184 3.1 34.2 1.0
CA C:ARG184 3.3 30.1 1.0
C C:VAL183 3.4 27.2 1.0
C C:SER186 3.5 34.1 1.0
C C:PHE189 3.6 27.7 1.0
N C:SER186 3.8 29.4 1.0
N C:ARG184 3.8 28.6 1.0
N C:GLY185 4.0 33.7 1.0
SG C:CYS191 4.1 30.2 1.0
C C:GLY185 4.1 35.2 1.0
CB C:PHE189 4.2 23.2 1.0
CA C:PHE189 4.2 27.6 1.0
CA C:SER186 4.2 31.7 1.0
N C:PHE189 4.3 25.9 1.0
N C:SER187 4.5 37.8 1.0
CA C:GLY185 4.6 33.4 1.0
N C:GLU190 4.6 25.4 1.0
O C:GLY185 4.7 40.3 1.0
O C:HOH554 4.7 50.7 1.0
O C:HOH505 4.7 54.1 1.0
CB C:ARG184 4.7 28.2 1.0
CA C:VAL183 4.7 24.0 1.0
CA C:SER187 4.8 36.7 1.0
CA C:GLU190 4.8 33.1 1.0
CB C:SER186 4.9 33.2 1.0
N C:CYS191 5.0 27.3 1.0
CB C:CYS191 5.0 25.0 1.0

Potassium binding site 4 out of 4 in 5k0n

Go back to Potassium Binding Sites List in 5k0n
Potassium binding site 4 out of 4 in the Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Crystal Structure of Comt in Complex with 4-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-1,3-Dimethylpyrazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K306

b:47.1
occ:1.00
 O D:PHE189 2.4 28.5 1.0
O D:VAL183 2.5 21.8 1.0
O D:SER186 2.6 31.3 1.0
O D:ARG184 2.6 30.0 1.0
O D:HOH517 2.7 31.7 1.0
O D:HOH546 2.8 40.5 1.0
C D:ARG184 3.1 30.7 1.0
CA D:ARG184 3.5 27.8 1.0
C D:PHE189 3.5 27.5 1.0
C D:SER186 3.5 30.3 1.0
C D:VAL183 3.6 26.4 1.0
N D:SER186 3.8 30.4 1.0
N D:ARG184 4.0 21.0 1.0
N D:GLY185 4.1 29.6 1.0
SG D:CYS191 4.1 26.6 1.0
C D:GLY185 4.2 34.2 1.0
CA D:SER186 4.2 29.3 1.0
CA D:PHE189 4.2 26.2 1.0
N D:PHE189 4.3 30.5 1.0
CB D:PHE189 4.3 23.5 1.0
N D:SER187 4.5 31.6 1.0
O D:HOH523 4.5 43.0 1.0
N D:GLU190 4.6 25.4 1.0
CA D:GLY185 4.6 30.8 1.0
O D:GLY185 4.7 34.4 1.0
CA D:SER187 4.8 33.0 1.0
CA D:GLU190 4.8 28.5 0.4
N D:CYS191 4.8 24.9 1.0
CB D:ARG184 4.8 24.9 1.0
CA D:GLU190 4.8 28.4 0.6
CA D:VAL183 4.9 22.2 1.0
CB D:SER186 4.9 29.2 1.0
CB D:CYS191 5.0 23.8 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 13:58:26 2024

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