Fluorine in PDB 5jfs: Crystal Structure of Trka in Complex with Pf-00593174

All present enzymatic activity of Crystal Structure of Trka in Complex with Pf-00593174:
2.7.10.1;

The structure of Crystal Structure of Trka in Complex with Pf-00593174, PDB code: 5jfs was solved by J.Jayasankar, D.Brown, S.Skerratt, R.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.30 / 2.07
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	125.220, 125.220, 46.510, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 19.1

The binding sites of Fluorine atom in the Crystal Structure of Trka in Complex with Pf-00593174 (pdb code 5jfs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Trka in Complex with Pf-00593174, PDB code: 5jfs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Trka in Complex with Pf-00593174


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 Trka in Complex with Pf-00593174 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:22.5 occ:1.00 F22 A:6K04000 0.0 22.5 1.0 C21 A:6K04000 1.4 20.0 1.0 C23 A:6K04000 2.4 21.1 1.0 C20 A:6K04000 2.4 20.2 1.0 CE1 A:PHE646 3.6 20.6 1.0 C24 A:6K04000 3.7 20.0 1.0 C19 A:6K04000 3.7 19.5 1.0 CD2 A:HIS648 3.7 16.7 1.0 CD1 A:LEU567 3.7 24.0 1.0 CD1 A:LEU641 3.8 16.2 1.0 CD2 A:LEU641 4.1 16.4 1.0 CZ A:PHE646 4.1 20.2 1.0 C18 A:6K04000 4.1 17.6 1.0 NE2 A:HIS648 4.3 16.2 1.0 CD1 A:PHE646 4.3 20.8 1.0 CG2 A:ILE572 4.6 18.8 1.0 CG A:LEU641 4.6 16.5 1.0 CG2 A:ILE666 4.6 15.3 1.0 O A:HOH4149 4.7 26.2 1.0 CG A:HIS648 4.7 15.8 1.0 CD1 A:ILE572 4.7 18.2 1.0 F25 A:6K04000 4.7 23.9 1.0 O A:ILE666 4.8 15.7 1.0 O A:GLY667 5.0 15.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Trka in Complex with Pf-00593174


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 Trka in Complex with Pf-00593174 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:23.9 occ:1.00 F25 A:6K04000 0.0 23.9 1.0 C24 A:6K04000 1.3 20.0 1.0 C23 A:6K04000 2.4 21.1 1.0 C18 A:6K04000 2.4 17.6 1.0 N17 A:6K04000 2.7 16.7 1.0 CB A:ASP668 3.3 15.4 1.0 O A:HOH4103 3.5 26.0 1.0 O A:HOH4149 3.6 26.2 1.0 C21 A:6K04000 3.6 20.0 1.0 O A:HOH4421 3.6 49.3 1.0 C19 A:6K04000 3.7 19.5 1.0 O A:HOH4298 3.9 40.3 1.0 C15 A:6K04000 3.9 13.7 1.0 OD2 A:ASP668 3.9 27.0 1.0 CG A:ASP668 4.0 23.9 1.0 O A:HOH4226 4.1 33.3 1.0 CD2 A:LEU564 4.1 23.1 1.0 O A:HOH4235 4.1 56.6 1.0 C20 A:6K04000 4.2 20.2 1.0 O A:ASP668 4.3 17.4 1.0 CA A:ASP668 4.5 14.1 1.0 N A:ASP668 4.6 14.2 1.0 O16 A:6K04000 4.6 14.7 1.0 N14 A:6K04000 4.6 14.3 1.0 F22 A:6K04000 4.7 22.5 1.0 C A:ASP668 4.9 18.4 1.0 CZ A:PHE646 5.0 20.2 1.0

S.E.Skerratt, M.Andrews, S.K.Bagal, J.Bilsland, D.Brown, P.J.Bungay, S.Cole, K.R.Gibson, R.Jones, I.Morao, A.Nedderman, K.Omoto, C.Robinson, T.Ryckmans, K.Skinner, P.Stupple, G.Waldron. The Discovery of A Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (Pf-06273340) For the Treatment of Pain. J. Med. Chem. V. 59 10084 2016.
ISSN: ISSN 1520-4804
PubMed: 27766865
DOI: 10.1021/ACS.JMEDCHEM.6B00850