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Chlorine in PDB 5k0b: Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole

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

All present enzymatic activity of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-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-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0b 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) 48.09 / 2.36
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 222.095, 222.095, 123.085, 90.00, 90.00, 120.00
R / Rfree (%) 15.5 / 19.5

Other elements in 5k0b:

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

Potassium (K) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole (pdb code 5k0b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5k0b

Go back to Chlorine Binding Sites List in 5k0b
Chlorine binding site 1 out of 5 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl307

b:72.8
occ:1.00
 O B:HOH416 3.6 44.6 1.0
OE1 B:GLN120 3.9 41.6 1.0
NE2 B:GLN120 4.1 34.9 1.0
CZ3 B:TRP143 4.1 26.4 1.0
CD B:GLN120 4.2 34.5 1.0
NE B:ARG146 4.2 33.3 1.0
C01 B:6PS301 4.3 26.1 1.0
CZ B:ARG146 4.5 36.2 1.0
CD B:ARG146 4.5 27.7 1.0
CE3 B:TRP143 4.5 26.9 1.0
O B:HOH401 4.6 39.6 1.0
NH2 B:ARG146 4.8 32.8 1.0
NH1 B:ARG146 4.9 33.6 1.0

Chlorine binding site 2 out of 5 in 5k0b

Go back to Chlorine Binding Sites List in 5k0b
Chlorine binding site 2 out of 5 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl308

b:55.7
occ:1.00
 O C:HOH486 3.1 42.1 1.0
O F:HOH461 3.4 27.9 1.0
O C:HOH451 4.0 39.2 1.0
CB F:ALA181 4.1 25.3 1.0
CG2 C:VAL204 4.2 21.8 1.0
O C:HOH495 4.3 55.2 1.0
CB C:VAL204 4.4 25.7 1.0
C19 C:6PS301 4.5 33.3 1.0
O C:HOH448 4.6 39.6 1.0
C18 C:6PS301 4.6 35.0 1.0
NE1 C:TRP143 4.6 27.6 1.0
CA F:ALA181 4.7 25.7 1.0
CD1 C:TRP143 4.7 28.4 1.0
O F:HOH511 4.9 34.4 1.0
O C:HOH500 4.9 42.2 1.0

Chlorine binding site 3 out of 5 in 5k0b

Go back to Chlorine Binding Sites List in 5k0b
Chlorine binding site 3 out of 5 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl304

b:54.7
occ:1.00
 O E:HOH431 3.3 51.3 1.0
N E:HIS193 3.6 45.1 1.0
O B:HOH446 3.7 47.6 1.0
ND2 A:ASN104 3.8 37.9 1.0
O A:HOH449 3.9 56.3 1.0
CB E:HIS193 4.0 42.0 1.0
CA E:HIS193 4.3 40.1 1.0
CG A:GLN100 4.4 34.0 1.0
CA E:THR192 4.4 45.7 1.0
C E:THR192 4.5 47.5 1.0
O E:HIS193 4.5 39.7 1.0
CG A:ASN104 4.8 37.6 1.0
O E:CYS191 4.9 61.3 1.0
CG2 E:THR192 4.9 43.0 1.0
OD1 A:ASN104 4.9 37.4 1.0
C E:HIS193 4.9 36.3 1.0
NE2 A:GLN101 5.0 34.6 1.0
CD A:GLN100 5.0 40.4 1.0

Chlorine binding site 4 out of 5 in 5k0b

Go back to Chlorine Binding Sites List in 5k0b
Chlorine binding site 4 out of 5 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl305

b:66.2
occ:1.00
 O G:HOH429 3.7 52.1 1.0
O E:HOH408 4.2 38.8 1.0
CG2 E:VAL204 4.2 31.1 1.0
CB E:VAL204 4.4 38.2 1.0
C17 E:6PS301 4.5 41.1 1.0
CB G:ALA181 4.5 38.5 1.0
O E:HOH428 4.5 40.7 1.0
C18 E:6PS301 4.7 44.1 1.0
NE1 E:TRP143 4.8 42.6 1.0
CA G:ALA181 4.8 42.9 1.0
CD1 E:TRP143 4.8 43.2 1.0

Chlorine binding site 5 out of 5 in 5k0b

Go back to Chlorine Binding Sites List in 5k0b
Chlorine binding site 5 out of 5 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl303

b:57.8
occ:1.00
 O H:HOH445 3.0 41.9 1.0
O B:HOH461 3.2 33.9 1.0
O H:HOH424 4.1 39.9 1.0
CG2 H:VAL204 4.2 26.8 1.0
C17 H:6PS301 4.3 24.7 1.0
CB H:VAL204 4.3 29.9 1.0
CB B:ALA181 4.4 30.4 1.0
O H:HOH439 4.4 33.5 1.0
C18 H:6PS301 4.5 29.5 1.0
O B:HOH527 4.5 33.0 1.0
NE1 H:TRP143 4.6 32.1 1.0
CD1 H:TRP143 4.7 28.7 1.0
O H:HOH461 4.7 49.7 1.0
CA B:ALA181 4.8 26.8 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: Sat Dec 12 11:55:15 2020

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