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Potassium in PDB 5k0l: Crystal Structure of Comt in Complex with 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole

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

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

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole, PDB code: 5k0l 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) 45.44 / 2.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.167, 69.963, 104.053, 90.00, 94.18, 90.00
R / Rfree (%) 19.8 / 24.9

Other elements in 5k0l:

The structure of Crystal Structure of Comt in Complex with 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole 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 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole (pdb code 5k0l). 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 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole, PDB code: 5k0l:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in 5k0l

Go back to Potassium Binding Sites List in 5k0l
Potassium binding site 1 out of 4 in the Crystal Structure of Comt in Complex with 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole


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 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K304

b:56.2
occ:1.00
 O A:PHE189 2.4 35.3 1.0
O A:VAL183 2.4 29.6 1.0
O A:SER186 2.6 38.5 1.0
O A:HOH477 2.7 40.8 1.0
O A:ARG184 2.7 35.2 1.0
O A:HOH511 2.7 48.7 1.0
C A:ARG184 3.1 33.9 1.0
CA A:ARG184 3.4 31.8 1.0
C A:VAL183 3.5 32.2 1.0
C A:PHE189 3.6 34.7 1.0
C A:SER186 3.6 38.4 1.0
N A:SER186 3.7 35.4 1.0
N A:ARG184 3.9 27.9 1.0
N A:GLY185 4.0 33.9 1.0
SG A:CYS191 4.1 35.6 1.0
CA A:SER186 4.2 35.4 1.0
CA A:PHE189 4.3 32.3 1.0
C A:GLY185 4.3 39.3 1.0
CB A:PHE189 4.4 28.3 1.0
N A:PHE189 4.4 35.1 1.0
N A:GLU190 4.6 37.0 1.0
CA A:GLY185 4.6 38.8 1.0
N A:SER187 4.7 40.1 1.0
CB A:ARG184 4.7 29.9 1.0
CA A:GLU190 4.8 39.7 1.0
N A:CYS191 4.8 33.7 1.0
CA A:VAL183 4.8 27.0 1.0
CB A:SER186 4.9 37.3 1.0
CB A:CYS191 4.9 37.1 1.0
CA A:SER187 5.0 38.5 1.0

Potassium binding site 2 out of 4 in 5k0l

Go back to Potassium Binding Sites List in 5k0l
Potassium binding site 2 out of 4 in the Crystal Structure of Comt in Complex with 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole


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 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K304

b:49.6
occ:1.00
 O B:VAL183 2.5 28.3 1.0
O B:SER186 2.5 35.5 1.0
O B:HOH534 2.5 46.8 1.0
O B:ARG184 2.6 32.4 1.0
O B:PHE189 2.6 33.7 1.0
O B:HOH513 2.8 32.8 1.0
C B:ARG184 3.0 34.9 1.0
CA B:ARG184 3.4 29.7 1.0
C B:SER186 3.5 36.8 1.0
C B:VAL183 3.6 29.9 1.0
N B:SER186 3.6 34.5 1.0
C B:PHE189 3.8 29.2 1.0
N B:GLY185 3.9 33.3 1.0
O B:HOH520 3.9 49.4 1.0
N B:ARG184 3.9 28.2 1.0
C B:GLY185 4.1 36.6 1.0
CA B:SER186 4.1 35.9 1.0
SG B:CYS191 4.4 32.4 1.0
CA B:GLY185 4.5 36.5 1.0
N B:SER187 4.5 38.7 1.0
CA B:PHE189 4.6 27.4 1.0
CB B:PHE189 4.6 28.8 1.0
N B:PHE189 4.6 31.9 1.0
CB B:ARG184 4.7 33.2 1.0
O B:GLY185 4.8 42.3 1.0
CA B:SER187 4.8 36.8 1.0
N B:GLU190 4.8 31.1 1.0
CA B:VAL183 4.9 23.9 1.0
CA B:GLU190 5.0 32.6 1.0
CB B:SER186 5.0 39.2 1.0

Potassium binding site 3 out of 4 in 5k0l

Go back to Potassium Binding Sites List in 5k0l
Potassium binding site 3 out of 4 in the Crystal Structure of Comt in Complex with 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole


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 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K305

b:47.5
occ:1.00
 O C:PHE189 2.4 29.5 1.0
O C:SER186 2.5 30.2 1.0
O C:VAL183 2.5 24.6 1.0
O C:ARG184 2.7 35.8 1.0
O C:HOH506 2.7 32.5 1.0
C C:ARG184 3.1 33.6 1.0
CA C:ARG184 3.5 29.3 1.0
C C:PHE189 3.6 27.0 1.0
C C:SER186 3.6 35.8 1.0
C C:VAL183 3.6 28.5 1.0
N C:SER186 3.8 33.4 1.0
O C:HOH522 3.8 44.3 1.0
N C:ARG184 4.0 25.4 1.0
N C:GLY185 4.0 33.9 1.0
C C:GLY185 4.1 35.1 1.0
SG C:CYS191 4.2 30.4 1.0
CA C:PHE189 4.2 26.0 1.0
CA C:SER186 4.3 33.6 1.0
CB C:PHE189 4.3 20.9 1.0
N C:PHE189 4.3 27.8 1.0
CA C:GLY185 4.6 36.3 1.0
N C:SER187 4.6 33.7 1.0
N C:GLU190 4.6 29.7 1.0
O C:GLY185 4.6 38.4 1.0
O C:HOH473 4.7 50.6 1.0
OE2 C:GLU190 4.7 54.4 1.0
CA C:GLU190 4.8 29.9 1.0
CA C:SER187 4.8 35.4 1.0
CB C:ARG184 4.8 26.2 1.0
CA C:VAL183 4.9 21.5 1.0
N C:CYS191 4.9 27.8 1.0
CB C:SER186 5.0 35.6 1.0

Potassium binding site 4 out of 4 in 5k0l

Go back to Potassium Binding Sites List in 5k0l
Potassium binding site 4 out of 4 in the Crystal Structure of Comt in Complex with 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole


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 5-[5-[1-(4-Methoxyphenyl) Cyclopropyl]-1H-Pyrazol-3-Yl]-2,4-Dimethyl-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K305

b:46.2
occ:1.00
 O D:PHE189 2.3 26.6 1.0
O D:VAL183 2.5 22.6 1.0
O D:SER186 2.5 28.5 1.0
O D:ARG184 2.6 31.0 1.0
O D:HOH522 2.7 41.4 1.0
O D:HOH510 2.7 34.6 1.0
C D:ARG184 3.1 31.0 1.0
C D:PHE189 3.5 24.1 1.0
CA D:ARG184 3.5 28.7 1.0
C D:VAL183 3.6 26.4 1.0
C D:SER186 3.6 33.3 1.0
N D:SER186 3.8 32.1 1.0
N D:ARG184 4.0 22.2 1.0
SG D:CYS191 4.0 28.6 1.0
N D:GLY185 4.1 30.6 1.0
CA D:PHE189 4.2 24.9 1.0
N D:PHE189 4.2 26.0 1.0
CA D:SER186 4.3 31.4 1.0
C D:GLY185 4.3 36.0 1.0
CB D:PHE189 4.3 24.4 1.0
N D:GLU190 4.5 28.5 1.0
N D:SER187 4.6 35.0 1.0
CA D:GLY185 4.7 33.7 1.0
CA D:GLU190 4.7 27.3 1.0
CA D:SER187 4.8 33.0 1.0
N D:CYS191 4.8 25.2 1.0
O D:GLY185 4.8 35.8 1.0
CA D:VAL183 4.9 21.1 1.0
CB D:ARG184 4.9 26.4 1.0
CB D:CYS191 4.9 26.2 1.0
CB D:SER186 5.0 29.0 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 13:58:25 2024

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