Fluorine in PDB 6pl4: Trk-A in Complex with Ligand 1

All present enzymatic activity of Trk-A in Complex with Ligand 1:
2.7.10.1;

The structure of Trk-A in Complex with Ligand 1, PDB code: 6pl4 was solved by G.Subramanian, D.G.Brown, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.08 / 2.06
Space group	P 31 1 2
Cell size a, b, c (Å), α, β, γ (°)	52.052, 52.052, 227.917, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 23.9

The binding sites of Fluorine atom in the Trk-A in Complex with Ligand 1 (pdb code 6pl4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Trk-A in Complex with Ligand 1, PDB code: 6pl4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Trk-A in Complex with Ligand 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trk-A in Complex with Ligand 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:57.5 occ:1.00 F1 A:OO7801 0.0 57.5 1.0 C2 A:OO7801 1.4 51.7 1.0 F3 A:OO7801 2.3 51.4 1.0 F4 A:OO7801 2.3 54.4 1.0 O5 A:OO7801 2.3 51.7 1.0 C6 A:OO7801 2.7 40.3 1.0 CD2 A:HIS648 3.2 36.5 1.0 NE2 A:HIS648 3.2 36.6 1.0 C14 A:OO7801 3.2 37.0 1.0 CG2 A:ILE666 3.2 32.3 1.0 C15 A:OO7801 3.4 32.5 1.0 O A:HOH914 3.4 26.6 1.0 C7 A:OO7801 3.5 42.8 1.0 C13 A:OO7801 4.3 35.5 1.0 CB A:ILE666 4.3 32.9 1.0 C A:ILE666 4.4 31.0 1.0 N A:GLY667 4.4 29.2 1.0 O A:ILE666 4.4 32.1 1.0 CA A:GLY667 4.4 29.6 1.0 CG A:HIS648 4.5 34.9 1.0 CD1 A:LEU641 4.5 38.7 1.0 CE1 A:HIS648 4.5 39.6 1.0 N16 A:OO7801 4.5 31.4 1.0 C8 A:OO7801 4.5 41.0 1.0 C9 A:OO7801 4.9 34.5 1.0 CA A:ILE666 5.0 30.7 1.0

Fluorine binding site 2 out of 3 in the Trk-A in Complex with Ligand 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Trk-A in Complex with Ligand 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:51.4 occ:1.00 F3 A:OO7801 0.0 51.4 1.0 C2 A:OO7801 1.4 51.7 1.0 O5 A:OO7801 2.3 51.7 1.0 F4 A:OO7801 2.3 54.4 1.0 F1 A:OO7801 2.3 57.5 1.0 CE1 A:PHE646 3.2 46.6 1.0 CD2 A:HIS648 3.4 36.5 1.0 CD1 A:LEU641 3.5 38.7 1.0 C6 A:OO7801 3.5 40.3 1.0 CZ A:PHE646 3.7 49.1 1.0 CD2 A:LEU641 3.7 45.0 1.0 CD1 A:PHE646 3.7 49.1 1.0 CD1 A:LEU567 3.8 69.0 1.0 C15 A:OO7801 4.1 32.5 1.0 NE2 A:HIS648 4.2 36.6 1.0 CG A:LEU641 4.2 41.9 1.0 CG A:HIS648 4.3 34.9 1.0 C14 A:OO7801 4.3 37.0 1.0 C7 A:OO7801 4.4 42.8 1.0 CE2 A:PHE646 4.6 49.2 1.0 CG A:PHE646 4.7 50.0 1.0 CB A:HIS648 4.8 35.5 1.0 CG2 A:ILE666 4.8 32.3 1.0

Fluorine binding site 3 out of 3 in the Trk-A in Complex with Ligand 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Trk-A in Complex with Ligand 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:54.4 occ:1.00 F4 A:OO7801 0.0 54.4 1.0 C2 A:OO7801 1.4 51.7 1.0 F3 A:OO7801 2.3 51.4 1.0 O5 A:OO7801 2.3 51.7 1.0 F1 A:OO7801 2.3 57.5 1.0 C6 A:OO7801 2.9 40.3 1.0 C7 A:OO7801 3.1 42.8 1.0 CD1 A:ILE572 3.5 42.2 0.5 CG2 A:ILE572 3.5 36.4 0.5 CD2 A:LEU641 3.6 45.0 1.0 CG2 A:ILE572 3.6 35.9 0.5 CD1 A:ILE572 3.7 42.1 0.5 CD1 A:LEU641 3.8 38.7 1.0 CD1 A:LEU567 3.9 69.0 1.0 C14 A:OO7801 4.2 37.0 1.0 CG2 A:ILE666 4.2 32.3 1.0 CG A:LEU641 4.2 41.9 1.0 CG1 A:ILE572 4.3 40.7 0.5 C8 A:OO7801 4.3 41.0 1.0 CG1 A:ILE572 4.4 40.5 0.5 O A:ILE666 4.5 32.1 1.0 CB A:ILE572 4.6 37.9 0.5 CB A:ILE572 4.6 38.0 0.5 CB A:LEU567 4.7 52.3 1.0 CB A:ILE666 4.7 32.9 1.0 C15 A:OO7801 4.7 32.5 1.0 CG A:LEU567 4.8 62.3 1.0 CD2 A:HIS648 4.8 36.5 1.0 C A:ILE666 4.9 31.0 1.0

B.Duclos, G.Subramanian, T.Williams, J.Ross, S.Bowen, C.Javens, T.Respondek, C.Hedke, J.White, Y.Zhu, T.Zachary, W.Collard, D.Huczek, R.Vairagoundar, P.Johnson, T.Maddux, M.Cox, S.Kamerling. In Pursuit of An Allosteric Human Trka Inhibitor For Chronic Pain Pharmacol Res Perspect 2020.
ISSN: ESSN 2052-1707