Fluorine in PDB 4zg6: Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds

All present enzymatic activity of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds:
3.1.4.39;

The structure of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds, PDB code: 4zg6 was solved by A.J.Stein, G.Bain, J.H.Hutchinson, J.F.Evans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.69 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	63.616, 70.488, 107.374, 104.65, 99.27, 99.86
R / Rfree (%)	22 / 26.5

The structure of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	2 atoms
Sodium	(Na)	4 atoms

The binding sites of Fluorine atom in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds (pdb code 4zg6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds, PDB code: 4zg6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F910 b:45.3 occ:1.00 F A:4NY910 0.0 45.3 1.0 C20 A:4NY910 1.3 42.6 1.0 C21 A:4NY910 2.4 38.4 1.0 C19 A:4NY910 2.4 38.9 1.0 CA A:ALA218 3.0 22.4 1.0 N A:ALA218 3.1 21.6 1.0 CB A:ALA218 3.2 22.2 1.0 CG A:LEU217 3.6 21.4 0.5 C A:LEU217 3.6 22.3 1.0 C22 A:4NY910 3.6 36.7 1.0 C18 A:4NY910 3.6 38.0 1.0 CD2 A:LEU217 3.9 21.1 0.5 O A:LEU214 3.9 21.0 1.0 O A:LEU217 4.0 21.6 1.0 CB A:LEU217 4.0 23.8 0.5 CB A:LEU217 4.0 20.9 0.5 C17 A:4NY910 4.1 36.6 1.0 CE2 A:PHE274 4.2 34.4 1.0 CD2 A:PHE274 4.2 31.8 1.0 CZ3 A:TRP261 4.4 28.9 1.0 CA A:LEU217 4.5 23.1 0.5 C A:ALA218 4.5 20.8 1.0 CA A:LEU217 4.5 21.8 0.5 CE A:MET513 4.6 27.7 1.0 CD1 A:LEU217 4.8 21.6 0.5 O A:ALA218 4.9 21.2 1.0

Fluorine binding site 2 out of 2 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range: probe atom residue distance (Å) B Occ B:F910 b:44.7 occ:1.00 F B:4NY910 0.0 44.7 1.0 C20 B:4NY910 1.3 40.7 1.0 C19 B:4NY910 2.4 38.9 1.0 C21 B:4NY910 2.4 39.5 1.0 CA B:ALA218 3.1 23.5 1.0 CB B:ALA218 3.2 23.5 1.0 N B:ALA218 3.2 21.8 1.0 C18 B:4NY910 3.6 39.1 1.0 C22 B:4NY910 3.7 38.1 1.0 CG B:LEU217 3.7 23.6 0.5 C B:LEU217 3.7 22.1 1.0 O B:LEU214 3.9 22.7 1.0 CD2 B:LEU217 4.0 24.1 0.5 O B:LEU217 4.1 21.5 1.0 CB B:LEU217 4.1 24.0 0.5 CB B:LEU217 4.1 22.7 0.5 C17 B:4NY910 4.1 38.4 1.0 CD2 B:PHE274 4.2 35.1 1.0 CE2 B:PHE274 4.2 35.9 1.0 CZ3 B:TRP261 4.3 28.0 1.0 C B:ALA218 4.5 21.0 1.0 CA B:LEU217 4.6 21.9 0.5 CA B:LEU217 4.6 22.5 0.5 CE B:MET513 4.7 24.6 1.0 CD1 B:LEU217 4.9 24.0 0.5 O B:ALA218 4.9 23.9 1.0 CE3 B:TRP261 5.0 29.7 1.0

A.J.Stein, G.Bain, P.Prodanovich, A.M.Santini, J.Darlington, N.M.Stelzer, R.S.Sidhu, J.Schaub, L.Goulet, D.Lonergan, I.Calderon, J.F.Evans, J.H.Hutchinson. Structural Basis For Inhibition of Human Autotaxin By Four Potent Compounds with Distinct Modes of Binding. Mol.Pharmacol. V. 88 982 2015.
ISSN: ESSN 1521-0111
PubMed: 26371182
DOI: 10.1124/MOL.115.100404