Atomistry » Fluorine » PDB 3oyl-3pr2 » 3ozs
Atomistry »
  Fluorine »
    PDB 3oyl-3pr2 »
      3ozs »

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

Last articles

Ca in 5TH9
Ca in 5TIS
Ca in 5TI8
Ca in 5THG
Ca in 5TGX
Ca in 5TFK
Ca in 5TG3
Ca in 5TGQ
Ca in 5TGF
Ca in 5TFM
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy