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Fluorine in PDB 3ozs: Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form, PDB code: 3ozs was solved by A.Ehler, D.Schlatter, M.Stihle, J.Benz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.91 / 1.44
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 50.745, 50.745, 167.457, 90.00, 90.00, 120.00
R / Rfree (%) 18 / 20.9

Other elements in 3ozs:

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form (pdb code 3ozs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form, PDB code: 3ozs:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3ozs

Go back to Fluorine Binding Sites List in 3ozs
Fluorine binding site 1 out of 3 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F223

b:48.6
occ:1.00
 F29 A:OZS223 0.0 48.6 1.0
C15 A:OZS223 1.3 57.3 1.0
F31 A:OZS223 2.0 51.9 1.0
F30 A:OZS223 2.1 56.8 1.0
C13 A:OZS223 2.4 43.4 1.0
N14 A:OZS223 2.9 44.6 1.0
CD2 A:HIS142 3.2 39.1 1.0
O A:HOH322 3.3 43.3 1.0
O A:HOH320 3.5 47.0 1.0
CB A:SER119 3.5 46.6 1.0
C12 A:OZS223 3.6 41.8 1.0
OD2 A:ASP150 3.9 40.8 1.0
OG A:SER119 3.9 51.3 1.0
O A:HOH325 3.9 49.5 1.0
NE2 A:HIS142 4.0 38.8 1.0
N A:SER119 4.1 49.8 1.0
C11 A:OZS223 4.1 44.6 1.0
CG A:HIS142 4.2 39.4 1.0
CE A:MET89 4.3 28.4 0.5
CA A:SER119 4.4 46.6 1.0
N7 A:OZS223 4.5 43.6 1.0
CB A:HIS142 4.6 35.7 1.0
CD2 A:LEU65 4.7 45.7 1.0
SD A:MET89 4.7 52.4 0.5
CB A:LEU65 4.7 38.6 1.0
CB A:MET89 4.8 51.5 0.5
CG A:ASP150 4.9 37.9 1.0

Fluorine binding site 2 out of 3 in 3ozs

Go back to Fluorine Binding Sites List in 3ozs
Fluorine binding site 2 out of 3 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F223

b:56.8
occ:1.00
 F30 A:OZS223 0.0 56.8 1.0
C15 A:OZS223 1.3 57.3 1.0
F29 A:OZS223 2.1 48.6 1.0
F31 A:OZS223 2.2 51.9 1.0
C13 A:OZS223 2.4 43.4 1.0
O A:GLY117 3.2 47.4 1.0
N14 A:OZS223 3.2 44.6 1.0
C12 A:OZS223 3.3 41.8 1.0
N A:SER119 3.5 49.8 1.0
CE A:MET89 3.6 28.4 0.5
O A:HOH325 3.8 49.5 1.0
CB A:ILE91 3.9 47.7 1.0
C A:ALA118 4.0 43.2 1.0
CA A:ALA118 4.0 51.2 1.0
N A:ILE91 4.1 45.9 1.0
CB A:SER119 4.1 46.6 1.0
SD A:MET89 4.1 52.4 0.5
O A:HOH320 4.2 47.0 1.0
CB A:MET89 4.2 51.5 0.5
CA A:SER119 4.2 46.6 1.0
C A:GLY117 4.2 48.8 1.0
C11 A:OZS223 4.3 44.6 1.0
N7 A:OZS223 4.4 43.6 1.0
CB A:MET89 4.4 34.1 0.5
CA A:ILE91 4.5 47.7 1.0
C A:MET89 4.6 41.2 1.0
N A:ALA118 4.6 48.6 1.0
CG2 A:ILE91 4.6 47.9 1.0
O A:MET89 4.6 41.1 1.0
N A:GLU90 4.6 40.9 1.0
C A:GLU90 4.7 45.5 1.0
OG A:SER119 4.7 51.3 1.0
CG1 A:ILE91 4.7 50.1 1.0
CG A:MET89 4.8 50.0 0.5
O A:HOH322 4.8 43.3 1.0
CA A:GLU90 4.9 41.4 1.0
CD1 A:ILE91 5.0 53.0 1.0
O A:ALA118 5.0 47.6 1.0

Fluorine binding site 3 out of 3 in 3ozs

Go back to Fluorine Binding Sites List in 3ozs
Fluorine binding site 3 out of 3 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Trifluoromethyl-Imidazolyl-Containing Inhibitor - Humanized Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F223

b:51.9
occ:1.00
 F31 A:OZS223 0.0 51.9 1.0
C15 A:OZS223 1.3 57.3 1.0
F29 A:OZS223 2.0 48.6 1.0
F30 A:OZS223 2.2 56.8 1.0
C13 A:OZS223 2.4 43.4 1.0
C12 A:OZS223 2.9 41.8 1.0
CB A:MET89 3.1 51.5 0.5
O A:MET89 3.4 41.1 1.0
CB A:MET89 3.4 34.1 0.5
CE A:MET89 3.6 28.4 0.5
N14 A:OZS223 3.6 44.6 1.0
C A:MET89 3.7 41.2 1.0
CD2 A:LEU65 3.9 45.7 1.0
SD A:MET89 4.0 52.4 0.5
N A:GLY66 4.0 38.2 1.0
CG A:MET89 4.0 50.0 0.5
CA A:LEU65 4.0 38.3 1.0
CB A:LEU65 4.0 38.6 1.0
CA A:MET89 4.1 40.4 0.5
CD2 A:HIS142 4.1 39.1 1.0
CA A:MET89 4.2 37.2 0.5
N7 A:OZS223 4.2 43.6 1.0
C A:LEU65 4.3 38.9 1.0
N A:GLU90 4.4 40.9 1.0
C11 A:OZS223 4.5 44.6 1.0
CG A:MET89 4.5 40.5 0.5
SD A:MET89 4.5 48.0 0.5
CG A:LEU65 4.5 39.5 1.0
CG A:HIS142 4.6 39.4 1.0
CB A:SER119 4.6 46.6 1.0
CB A:HIS142 4.7 35.7 1.0
CA A:GLY66 4.8 37.0 1.0
CA A:GLU90 4.8 41.4 1.0
O A:GLY117 4.9 47.4 1.0
NE2 A:HIS142 5.0 38.8 1.0
N A:SER119 5.0 49.8 1.0

Reference:

M.Ellermann, R.Paulini, R.Jakob-Roetne, C.Lerner, E.Borroni, D.Roth, A.Ehler, W.B.Schweizer, D.Schlatter, M.G.Rudolph, F.Diederich. Molecular Recognition at the Active Site of Catechol-O-Methyltransferase (Comt): Adenine Replacements in Bisubstrate Inhibitors Chemistry V. 17 6369 2011.
ISSN: ISSN 0947-6539
PubMed: 21538606
DOI: 10.1002/CHEM.201003648
Page generated: Wed Jul 31 21:34:57 2024

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