Fluorine in PDB 5kvt: The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib

All present enzymatic activity of The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib:
2.7.10.1;

The structure of The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib, PDB code: 5kvt was solved by L.Jin, S.Yan, G.Wei, G.Li, J.Harris, J.-M.Vernier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.73 / 2.45
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	75.900, 75.900, 111.740, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 23.9

The binding sites of Fluorine atom in the The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib (pdb code 5kvt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib, PDB code: 5kvt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:44.3 occ:1.00 F36 A:YMX801 0.0 44.3 1.0 C35 A:YMX801 1.4 40.8 1.0 C37 A:YMX801 2.3 37.6 1.0 C34 A:YMX801 2.4 37.6 1.0 O A:ASN655 3.0 40.0 1.0 C A:ASN655 3.1 38.1 1.0 CA A:ASN655 3.4 37.8 1.0 C A:GLY667 3.4 46.1 1.0 CA A:GLY667 3.5 43.0 1.0 N A:CYS656 3.6 41.2 1.0 C38 A:YMX801 3.6 39.5 1.0 C33 A:YMX801 3.6 37.9 1.0 CG A:LEU657 3.7 41.7 1.0 O A:CYS656 3.7 43.4 1.0 N A:ASP668 3.7 51.0 1.0 CB A:ASP668 3.7 62.8 1.0 C A:CYS656 3.7 47.0 1.0 N A:GLY667 3.8 39.0 1.0 O A:GLY667 3.9 49.9 1.0 CA A:CYS656 3.9 46.0 1.0 O A:ARG654 4.0 33.8 1.0 C40 A:YMX801 4.1 36.0 1.0 CD2 A:LEU657 4.1 43.4 1.0 CD1 A:LEU657 4.2 45.0 1.0 N A:LEU657 4.3 41.0 1.0 CA A:ASP668 4.4 60.5 1.0 CB A:ASN655 4.4 36.2 1.0 N A:ASN655 4.5 36.0 1.0 C A:ARG654 4.6 34.2 1.0 F39 A:YMX801 4.7 47.9 1.0 CB A:LEU657 4.8 45.3 1.0 C32 A:YMX801 4.9 40.7 1.0 CA A:LEU657 4.9 43.0 1.0 OD1 A:ASN655 4.9 37.2 1.0 CG A:ASP668 5.0 75.9 1.0

Fluorine binding site 2 out of 2 in the The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of Trka Kinase Domain Bound to the Inhibitor Entrectinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:47.9 occ:1.00 F39 A:YMX801 0.0 47.9 1.0 C38 A:YMX801 1.4 39.5 1.0 C37 A:YMX801 2.3 37.6 1.0 C40 A:YMX801 2.4 36.0 1.0 O26 A:YMX801 2.9 68.6 1.0 C27 A:YMX801 3.4 62.5 1.0 CB A:ASP596 3.4 49.3 1.0 C35 A:YMX801 3.6 40.8 1.0 C33 A:YMX801 3.6 37.9 1.0 C28 A:YMX801 3.7 62.1 1.0 O A:ARG654 4.0 33.8 1.0 C34 A:YMX801 4.1 37.6 1.0 C25 A:YMX801 4.1 71.0 1.0 CG A:ASP596 4.2 52.1 1.0 OD2 A:ASP596 4.3 65.5 1.0 C24 A:YMX801 4.5 62.9 1.0 CA A:ASP596 4.5 42.3 1.0 CZ A:PHE521 4.6 1.0 1.0 F36 A:YMX801 4.7 44.3 1.0 C23 A:YMX801 4.7 57.2 1.0 N A:ASP596 4.8 42.0 1.0 C32 A:YMX801 4.9 40.7 1.0 CD2 A:LEU657 5.0 43.4 1.0

A.Drilon, L.Jin, S.Yan, G.Wei, G.Li, J.Harris, J.-M.Vernier. N/A N/A.