Fluorine in PDB 5lia: Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor:
3.1.4.39;

The structure of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor, PDB code: 5lia was solved by A.P.Turnbull, P.Shah, A.Cheasty, T.Raynham, L.Pang, P.Owen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.92
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	61.160, 61.580, 66.140, 85.77, 72.68, 80.21
R / Rfree (%)	16 / 20.1

The structure of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor also contains other interesting chemical elements:

Potassium	(K)	1 atom
Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor (pdb code 5lia). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor, PDB code: 5lia:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F908 b:40.3 occ:1.00 FAC A:6XN908 0.0 40.3 1.0 CBI A:6XN908 1.4 39.4 1.0 FAD A:6XN908 2.2 34.1 1.0 FAE A:6XN908 2.3 41.3 1.0 OAX A:6XN908 2.3 34.3 1.0 CBB A:6XN908 2.8 29.1 1.0 CG2 A:ILE167 3.3 24.6 1.0 CAM A:6XN908 3.4 28.5 1.0 CE2 A:PHE273 3.4 27.6 1.0 CD1 A:ILE167 3.6 24.6 1.0 CAN A:6XN908 3.7 27.1 1.0 CB A:ILE167 3.8 23.8 1.0 CD2 A:PHE273 3.8 26.6 1.0 CG1 A:ILE167 4.0 24.2 1.0 CB A:ALA304 4.4 24.7 1.0 CAK A:6XN908 4.5 28.0 1.0 CZ A:PHE273 4.5 26.8 1.0 CAL A:6XN908 4.7 28.4 1.0 SD A:MET512 4.8 29.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F908 b:34.1 occ:1.00 FAD A:6XN908 0.0 34.1 1.0 CBI A:6XN908 1.3 39.4 1.0 FAC A:6XN908 2.2 40.3 1.0 FAE A:6XN908 2.2 41.3 1.0 OAX A:6XN908 2.3 34.3 1.0 CBB A:6XN908 2.8 29.1 1.0 CAN A:6XN908 2.9 27.1 1.0 N A:ALA217 3.7 19.7 1.0 CB A:LEU216 3.7 21.9 1.0 CA A:ALA217 3.7 20.1 1.0 C A:LEU216 3.8 22.2 1.0 CB A:ALA217 4.0 20.8 1.0 O A:LEU216 4.0 23.0 1.0 CAM A:6XN908 4.0 28.5 1.0 CAL A:6XN908 4.2 28.4 1.0 CE2 A:PHE273 4.2 27.6 1.0 O A:LEU213 4.4 20.3 1.0 CE A:MET512 4.4 27.8 1.0 CA A:LEU216 4.4 22.1 1.0 CD2 A:PHE273 4.5 26.6 1.0 SD A:MET512 4.8 29.5 1.0 CG A:LEU216 5.0 25.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Murine Autotaxin in Complex with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F908 b:41.3 occ:1.00 FAE A:6XN908 0.0 41.3 1.0 CBI A:6XN908 1.4 39.4 1.0 FAD A:6XN908 2.2 34.1 1.0 OAX A:6XN908 2.2 34.3 1.0 FAC A:6XN908 2.3 40.3 1.0 CBB A:6XN908 3.5 29.1 1.0 CG2 A:ILE167 3.6 24.6 1.0 CB A:LEU216 3.7 21.9 1.0 CG1 A:VAL356 4.1 23.1 1.0 CD1 A:LEU216 4.2 24.8 1.0 CAN A:6XN908 4.3 27.1 1.0 CG A:LEU216 4.3 25.5 1.0 SD A:MET512 4.3 29.5 1.0 CE A:MET512 4.4 27.8 1.0 CAM A:6XN908 4.5 28.5 1.0 CD2 A:LEU216 4.5 26.5 1.0 CB A:ILE167 4.6 23.8 1.0 CG1 A:ILE167 4.7 24.2 1.0 C A:LEU216 4.7 22.2 1.0 CD1 A:ILE167 4.7 24.6 1.0 CA A:LEU216 4.8 22.1 1.0 O A:LEU216 4.8 23.0 1.0

P.Shah, A.Cheasty, C.Foxton, T.Raynham, M.Farooq, I.F.Gutierrez, A.Lejeune, M.Pritchard, A.Turnbull, L.Pang, P.Owen, S.Boyd, A.Stowell, A.Jordan, N.M.Hamilton, J.R.Hitchin, M.Stockley, E.Macdonald, M.J.Quesada, E.Trivier, J.Skeete, H.Ovaa, W.H.Moolenaar, H.Ryder. Discovery of Potent Inhibitors of the Lysophospholipase Autotaxin. Bioorg. Med. Chem. Lett. V. 26 5403 2016.
ISSN: ESSN 1464-3405
PubMed: 27780639
DOI: 10.1016/J.BMCL.2016.10.036