Fluorine in PDB 6pl1: Trk-A in Complex with Ligand 1B

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

The structure of Trk-A in Complex with Ligand 1B, PDB code: 6pl1 was solved by G.Subramanian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 2.03
Space group	P 31 1 2
Cell size a, b, c (Å), α, β, γ (°)	51.915, 51.915, 229.322, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 26

The binding sites of Fluorine atom in the Trk-A in Complex with Ligand 1B (pdb code 6pl1). 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 1B, PDB code: 6pl1:
Jump to Fluorine binding site number: 1; 2; 3;

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


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 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:54.1 occ:1.00 F1 A:OOJ801 0.0 54.1 1.0 C2 A:OOJ801 1.4 50.1 1.0 F4 A:OOJ801 2.3 53.2 1.0 F3 A:OOJ801 2.3 54.6 1.0 C5 A:OOJ801 2.4 56.9 1.0 C10 A:OOJ801 2.7 54.9 1.0 CD1 A:LEU567 3.6 48.9 1.0 CD1 A:LEU641 3.6 42.0 1.0 CE2 A:PHE646 3.6 45.2 1.0 C6 A:OOJ801 3.7 46.5 1.0 CD2 A:LEU641 3.9 48.0 1.0 CD2 A:HIS648 4.0 39.0 1.0 C9 A:OOJ801 4.1 50.2 1.0 CD2 A:PHE646 4.2 51.1 1.0 CZ A:PHE646 4.3 50.5 1.0 CG A:LEU641 4.4 44.4 1.0 NE2 A:HIS648 4.4 35.5 1.0 C7 A:OOJ801 4.8 52.8 1.0 CG A:LEU567 4.8 47.0 1.0 CG A:HIS648 4.9 37.2 1.0 CG2 A:ILE666 4.9 35.2 1.0 CD1 A:ILE572 4.9 44.5 1.0 CG2 A:ILE572 4.9 39.8 1.0 C8 A:OOJ801 5.0 56.1 1.0

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


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 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:54.6 occ:1.00 F3 A:OOJ801 0.0 54.6 1.0 C2 A:OOJ801 1.4 50.1 1.0 F4 A:OOJ801 2.3 53.2 1.0 F1 A:OOJ801 2.3 54.1 1.0 C5 A:OOJ801 2.4 56.9 1.0 C6 A:OOJ801 2.9 46.5 1.0 CG2 A:ILE572 3.3 39.8 1.0 C10 A:OOJ801 3.6 54.9 1.0 CD1 A:LEU567 3.9 48.9 1.0 O A:ILE666 4.0 35.1 1.0 C7 A:OOJ801 4.3 52.8 1.0 CA A:GLY667 4.4 35.1 1.0 CG1 A:VAL573 4.4 42.0 0.5 CG2 A:VAL573 4.4 40.3 0.5 CD2 A:LEU564 4.5 46.1 1.0 CB A:LEU567 4.5 42.4 1.0 CD1 A:ILE572 4.5 44.5 1.0 CB A:ILE572 4.6 42.6 1.0 C A:ILE666 4.7 35.1 1.0 C9 A:OOJ801 4.7 50.2 1.0 C A:GLY667 4.9 35.9 1.0 CG A:LEU567 4.9 47.0 1.0 N A:GLY667 4.9 34.2 1.0 CD2 A:LEU641 5.0 48.0 1.0 CG1 A:ILE572 5.0 43.5 1.0

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


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 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:53.2 occ:1.00 F4 A:OOJ801 0.0 53.2 1.0 C2 A:OOJ801 1.4 50.1 1.0 F3 A:OOJ801 2.3 54.6 1.0 F1 A:OOJ801 2.3 54.1 1.0 C5 A:OOJ801 2.3 56.9 1.0 C6 A:OOJ801 3.0 46.5 1.0 C A:GLY667 3.1 35.9 1.0 CA A:GLY667 3.2 35.1 1.0 O A:GLY667 3.2 31.3 1.0 C10 A:OOJ801 3.3 54.9 1.0 NE2 A:HIS648 3.4 35.5 1.0 CG2 A:ILE666 3.5 35.2 1.0 CD2 A:HIS648 3.6 39.0 1.0 N A:GLY667 3.7 34.2 1.0 N A:ASP668 3.8 35.9 1.0 O A:ILE666 3.8 35.1 1.0 C A:ILE666 3.9 35.1 1.0 CB A:ASP668 4.2 45.2 1.0 C7 A:OOJ801 4.3 52.8 1.0 CB A:ILE666 4.4 31.9 1.0 C9 A:OOJ801 4.5 50.2 1.0 CE1 A:HIS648 4.5 41.7 1.0 CA A:ASP668 4.6 37.4 1.0 O13 A:OOJ801 4.8 56.3 1.0 CG A:HIS648 4.8 37.2 1.0 CA A:ILE666 4.8 31.7 1.0 CD1 A:LEU641 4.8 42.0 1.0 C8 A:OOJ801 4.9 56.1 1.0 CG2 A:ILE572 5.0 39.8 1.0

G.Subramanian, Y.Zhu, S.J.Bowen, N.Roush, J.A.White, D.Huczek, T.Zachary, C.Javens, T.Williams, A.Janssen, A.Gonzales. Lead Identification and Characterization of Htrka Type 2 Inhibitors. Bioorg.Med.Chem.Lett. V. 29 26680 2019.
ISSN: ESSN 1464-3405
PubMed: 31610943
DOI: 10.1016/J.BMCL.2019.126680