Fluorine in PDB 3nwb: Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group

All present enzymatic activity of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group:
2.1.1.6;

The structure of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group, PDB code: 3nwb 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)	23.42 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.389, 55.351, 79.356, 90.00, 90.00, 90.00
R / Rfree (%)	13.2 / 16.4

The structure of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine atom in the Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group (pdb code 3nwb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group, PDB code: 3nwb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group within 5.0Å range: probe atom residue distance (Å) B Occ A:F226 b:19.4 occ:1.00 F6 A:659226 0.0 19.4 1.0 C2 A:659226 1.4 15.6 1.0 H2 A:659226 2.0 18.7 1.0 C1 A:659226 2.4 15.9 1.0 C3 A:659226 2.4 14.6 1.0 H3 A:659226 2.5 17.5 1.0 H8 A:659226 2.5 20.7 1.0 HE2 A:TYR95 2.6 21.9 1.0 C8 A:659226 2.7 17.2 1.0 H1 A:659226 2.7 19.1 1.0 HE1 A:MET40 2.9 23.7 1.0 HE3 A:MET40 2.9 23.7 1.0 O7 A:659226 3.0 16.4 1.0 HD2 A:TYR95 3.1 17.9 1.0 HD1 A:TYR68 3.3 19.3 1.0 CE A:MET40 3.3 19.8 1.0 CE2 A:TYR95 3.3 18.2 1.0 O5 A:659226 3.5 15.4 1.0 C4 A:659226 3.5 14.1 1.0 CD2 A:TYR95 3.6 14.9 1.0 HO7 A:659226 3.6 19.7 1.0 HE2 A:MET40 3.6 23.7 1.0 C28 A:659226 3.8 15.7 1.0 O A:HOH433 3.9 42.5 1.0 O A:HOH268 3.9 22.7 1.0 CD1 A:TYR68 3.9 16.1 1.0 H4 A:659226 4.0 16.9 1.0 HA A:TYR68 4.0 16.8 1.0 HB2 A:TYR68 4.1 17.5 1.0 HH2 A:TRP143 4.2 36.6 1.0 H28 A:659226 4.2 18.8 1.0 CH2 A:TRP143 4.4 30.5 1.0 OE1 A:GLU90 4.5 14.1 1.0 CZ A:TYR95 4.5 20.2 1.0 H27A A:659226 4.5 16.4 1.0 HE1 A:TYR68 4.5 20.8 1.0 OE2 A:GLU90 4.5 15.4 1.0 CG A:TYR68 4.6 14.7 1.0 H31 A:659226 4.6 16.4 1.0 CE1 A:TYR68 4.6 17.3 1.0 CB A:TYR68 4.6 14.6 1.0 N29 A:659226 4.7 13.0 1.0 CA A:TYR68 4.8 14.0 1.0 C27 A:659226 4.8 13.7 1.0 CZ2 A:TRP143 4.8 28.6 1.0 CZ3 A:TRP143 4.8 29.9 1.0 H A:TYR68 4.8 17.6 1.0 HZ3 A:TRP143 4.9 35.9 1.0 CD A:GLU90 4.9 13.5 1.0 CG A:TYR95 4.9 14.1 1.0 SD A:MET40 4.9 17.8 1.0 HZ2 A:TRP143 4.9 34.3 1.0 OH A:TYR95 5.0 24.0 1.0

Fluorine binding site 2 out of 2 in the Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group within 5.0Å range: probe atom residue distance (Å) B Occ A:F226 b:16.1 occ:1.00 F23 A:659226 0.0 16.1 1.0 C18 A:659226 1.3 13.4 1.0 C19 A:659226 2.3 13.2 1.0 C17 A:659226 2.4 14.6 1.0 H19 A:659226 2.5 15.8 1.0 H17 A:659226 2.6 17.6 1.0 H4'1 A:NHE227 2.9 30.1 1.0 H3'1 A:NHE227 3.1 30.0 1.0 C20 A:659226 3.6 12.7 1.0 C16 A:659226 3.6 13.3 1.0 C3' A:NHE227 3.7 25.0 1.0 C4' A:NHE227 3.7 25.1 1.0 H3'2 A:NHE227 3.8 30.0 1.0 C15 A:659226 4.1 11.2 1.0 H5'1 A:NHE227 4.1 29.8 1.0 H16 A:659226 4.4 16.0 1.0 H20 A:659226 4.4 15.2 1.0 HD21 A:LEU198 4.4 17.6 1.0 C5' A:NHE227 4.5 24.9 1.0 H4'2 A:NHE227 4.5 30.1 1.0 H5'2 A:NHE227 5.0 29.8 1.0 HG22 A:VAL173 5.0 16.9 0.5 HG21 A:VAL173 5.0 16.9 0.5 HG12 A:VAL173 5.0 16.4 0.6

M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grunstein, M.Stihle, F.Diederich, M.G.Rudolph. Catechol-O-Methyltransferase in Complex with Substituted 3'-Deoxyribose Bisubstrate Inhibitors Acta Crystallogr.,Sect.D V. 68 253 2012.
ISSN: ISSN 0907-4449
PubMed: 22349227
DOI: 10.1107/S0907444912001138