Fluorine in PDB 6gy1: Rat Comt in Complex with Inhibitor

All present enzymatic activity of Rat Comt in Complex with Inhibitor:
2.1.1.6;

The structure of Rat Comt in Complex with Inhibitor, PDB code: 6gy1 was solved by M.-S.Schulze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.26 / 2.10
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.410, 50.410, 168.332, 90.00, 90.00, 120.00
R / Rfree (%)	21.2 / 24.9

The structure of Rat Comt in Complex with Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Rat Comt in Complex with Inhibitor (pdb code 6gy1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Rat Comt in Complex with Inhibitor, PDB code: 6gy1:

Fluorine binding site 1 out of 1 in the Rat Comt in Complex with Inhibitor


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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:27.7 occ:1.00 F21 A:FGQ303 0.0 27.7 1.0 C2 A:FGQ303 1.3 29.4 1.0 C3 A:FGQ303 2.3 32.8 1.0 C1 A:FGQ303 2.4 29.7 1.0 O22 A:FGQ303 2.8 27.0 1.0 OE2 A:GLU199 2.9 24.2 1.0 CD A:GLU199 3.3 26.5 1.0 CD1 A:LEU198 3.3 31.5 1.0 OE1 A:GLU199 3.5 29.8 1.0 C4 A:FGQ303 3.6 33.0 1.0 ND2 A:ASN170 3.6 22.2 1.0 CZ2 A:TRP38 3.6 28.8 1.0 C6 A:FGQ303 3.6 30.4 1.0 CG A:LEU198 3.8 32.2 1.0 CH2 A:TRP38 3.9 27.2 1.0 C5 A:FGQ303 4.1 28.8 1.0 CD2 A:LEU198 4.2 33.2 1.0 CG A:GLU199 4.3 27.6 1.0 CG A:ASN170 4.5 24.3 1.0 CD A:PRO174 4.7 27.9 1.0 OD1 A:ASN170 4.7 23.7 1.0 N7 A:FGQ303 4.7 26.7 1.0 O A:VAL173 4.8 29.9 1.0 MG A:MG301 4.8 25.3 1.0 CB A:MET40 4.8 28.8 1.0 CE2 A:TRP38 4.9 27.5 1.0 CA A:MET40 4.9 27.9 1.0 O19 A:FGQ303 5.0 29.9 1.0

I.Buchler, D.Akuma, V.Au, G.Carr, P.De Leon, M.Depasquale, G.Ernst, Y.Huang, M.Kimos, A.Kolobova, M.Poslusney, H.Wei, D.Swinnen, F.Montel, F.Moureau, E.Jigorel, M.E.D.Schulze, M.Wood, J.C.Barrow. Optimization of 8-Hydroxyquinolines As Inhibitors of Catechol O-Methyltransferase. J. Med. Chem. V. 61 9647 2018.
ISSN: ISSN 1520-4804
PubMed: 30272964
DOI: 10.1021/ACS.JMEDCHEM.8B01126