Fluorine in PDB 5kxa: Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis

All present enzymatic activity of Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis:
3.1.4.39;

The structure of Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis, PDB code: 5kxa 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)	65.84 / 2.59
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.100, 55.506, 70.075, 71.56, 79.75, 81.09
R / Rfree (%)	17.3 / 24.7

The structure of Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis (pdb code 5kxa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis, PDB code: 5kxa:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis within 5.0Å range: probe atom residue distance (Å) B Occ A:F905 b:39.5 occ:1.00 F A:6Y7905 0.0 39.5 1.0 C A:6Y7905 1.3 39.7 1.0 C22 A:6Y7905 2.4 42.8 1.0 C1 A:6Y7905 2.5 39.3 1.0 C3 A:6Y7905 2.8 54.2 1.0 CL A:6Y7905 2.9 51.3 1.0 CH2 A:TRP261 2.9 49.9 1.0 C2 A:6Y7905 3.0 52.9 1.0 N A:6Y7905 3.1 45.0 1.0 CZ A:PHE275 3.2 47.8 1.0 CZ2 A:TRP261 3.2 51.5 1.0 N1 A:6Y7905 3.5 53.2 1.0 C21 A:6Y7905 3.6 46.4 1.0 C19 A:6Y7905 3.7 44.4 1.0 C6 A:6Y7905 3.8 53.2 1.0 CE2 A:PHE275 3.8 50.3 1.0 CZ3 A:TRP255 3.8 51.4 1.0 CD1 A:TYR215 3.8 50.2 1.0 CE1 A:TYR215 4.0 49.3 1.0 CE1 A:PHE275 4.1 48.6 1.0 N2 A:6Y7905 4.1 52.1 1.0 CZ3 A:TRP261 4.1 49.1 1.0 C20 A:6Y7905 4.2 45.4 1.0 CE3 A:TRP255 4.3 58.1 1.0 CH2 A:TRP255 4.4 54.1 1.0 C4 A:6Y7905 4.4 54.7 1.0 C7 A:6Y7905 4.4 47.3 1.0 CE2 A:TRP261 4.5 52.3 1.0 C11 A:6Y7905 4.7 48.2 1.0 CG A:TYR215 4.9 47.8 1.0

Fluorine binding site 2 out of 2 in the Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Selective Inhibition of Autotaxin Is Effective in Mouse Models of Liver Fibrosis within 5.0Å range: probe atom residue distance (Å) B Occ A:F905 b:57.3 occ:1.00 F1 A:6Y7905 0.0 57.3 1.0 C18 A:6Y7905 1.3 53.4 1.0 C16 A:6Y7905 2.4 57.5 1.0 C12 A:6Y7905 2.4 55.6 1.0 O A:6Y7905 2.5 56.0 1.0 CE A:LYS249 2.8 57.4 1.0 C17 A:6Y7905 2.8 57.0 1.0 S A:6Y7905 3.0 51.8 1.0 NZ A:LYS249 3.4 57.7 1.0 CZ A:PHE250 3.5 45.4 1.0 C15 A:6Y7905 3.6 60.8 1.0 C13 A:6Y7905 3.7 52.2 1.0 CE1 A:PHE250 3.9 46.9 1.0 O1 A:6Y7905 4.0 60.3 1.0 C14 A:6Y7905 4.1 57.0 1.0 CD A:LYS249 4.2 52.1 1.0 CE2 A:PHE250 4.4 45.0 1.0 C10 A:6Y7905 4.6 52.8 1.0 C11 A:6Y7905 4.6 48.2 1.0 CG A:LYS249 4.9 53.0 1.0

G.Bain, K.E.Shannon, F.Huang, J.Darlington, L.Goulet, P.Prodanovich, G.L.Ma, A.M.Santini, A.J.Stein, D.Lonergan, C.D.King, I.Calderon, A.Lai, J.H.Hutchinson, J.F.Evans. Selective Inhibition of Autotaxin Is Efficacious in Mouse Models of Liver Fibrosis. J. Pharmacol. Exp. Ther. V. 360 1 2017.
ISSN: ESSN 1521-0103
PubMed: 27754931
DOI: 10.1124/JPET.116.237156