Fluorine in PDB 6vng: JAK2 JH1 in Complex with PN2-118

All present enzymatic activity of JAK2 JH1 in Complex with PN2-118:
2.7.10.2;

The structure of JAK2 JH1 in Complex with PN2-118, PDB code: 6vng was solved by R.R.Davis, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.94 / 2.50
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	112.394, 112.394, 70.562, 90, 90, 90
R / Rfree (%)	21.2 / 25.1

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with PN2-118 (pdb code 6vng). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the JAK2 JH1 in Complex with PN2-118, PDB code: 6vng:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the JAK2 JH1 in Complex with PN2-118


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JAK2 JH1 in Complex with PN2-118 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:62.2 occ:1.00 F09 B:R6M1201 0.0 62.2 1.0 C08 B:R6M1201 1.4 55.7 1.0 C10 B:R6M1201 2.4 52.1 1.0 C07 B:R6M1201 2.4 52.5 1.0 N11 B:R6M1201 2.7 55.0 1.0 CA B:GLY856 3.2 55.4 1.0 C17 B:R6M1201 3.6 58.2 1.0 C06 B:R6M1201 3.6 50.0 1.0 C19 B:R6M1201 3.6 49.6 1.0 O B:LEU855 3.8 57.2 1.0 N B:GLY856 3.8 54.0 1.0 C B:GLY856 3.9 58.4 1.0 C B:LEU855 4.1 56.2 1.0 C05 B:R6M1201 4.1 49.1 1.0 S12 B:R6M1201 4.2 61.2 1.0 F35 B:R6M1201 4.2 59.1 1.0 N B:LYS857 4.4 62.2 1.0 C14 B:R6M1201 4.5 58.0 1.0 O B:GLY856 4.5 57.3 1.0 O13 B:R6M1201 5.0 57.3 1.0

Fluorine binding site 2 out of 4 in the JAK2 JH1 in Complex with PN2-118


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of JAK2 JH1 in Complex with PN2-118 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:59.1 occ:1.00 F35 B:R6M1201 0.0 59.1 1.0 C34 B:R6M1201 1.4 52.9 1.0 C36 B:R6M1201 2.4 48.8 1.0 C26 B:R6M1201 2.4 53.1 1.0 C27 B:R6M1201 2.9 59.8 1.0 C33 B:R6M1201 3.0 61.1 1.0 O B:LEU855 3.3 57.2 1.0 C07 B:R6M1201 3.5 52.5 1.0 C25 B:R6M1201 3.6 50.5 1.0 C23 B:R6M1201 3.7 48.0 1.0 CB B:LEU855 3.9 51.7 1.0 C B:LEU855 4.0 56.2 1.0 C08 B:R6M1201 4.1 55.7 1.0 C06 B:R6M1201 4.1 50.0 1.0 C24 B:R6M1201 4.1 50.1 1.0 C32 B:R6M1201 4.2 63.4 1.0 F09 B:R6M1201 4.2 62.2 1.0 CA B:LEU855 4.2 54.6 1.0 C28 B:R6M1201 4.3 63.4 1.0 CA B:GLY935 4.5 45.3 1.0 CD2 B:LEU855 4.5 50.8 1.0 N B:SER936 4.7 45.5 1.0 CG B:LEU855 4.8 51.5 1.0 N30 B:R6M1201 4.8 71.2 1.0 N22 B:R6M1201 4.9 45.6 1.0 N20 B:R6M1201 4.9 45.5 1.0 N B:GLY856 5.0 54.0 1.0

Fluorine binding site 3 out of 4 in the JAK2 JH1 in Complex with PN2-118


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of JAK2 JH1 in Complex with PN2-118 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:74.7 occ:1.00 F09 A:R6M1201 0.0 74.7 1.0 C08 A:R6M1201 1.4 61.4 1.0 C07 A:R6M1201 2.4 57.9 1.0 C10 A:R6M1201 2.4 59.0 1.0 N11 A:R6M1201 2.8 64.8 1.0 CA A:GLY856 3.5 59.3 1.0 O18 A:R6M1201 3.5 66.2 1.0 C19 A:R6M1201 3.6 55.6 1.0 C06 A:R6M1201 3.6 54.7 1.0 S12 A:R6M1201 3.7 87.5 1.0 C A:GLY856 4.0 62.3 1.0 C05 A:R6M1201 4.1 53.4 1.0 N A:LYS857 4.2 63.0 1.0 F35 A:R6M1201 4.3 61.0 1.0 N A:GLY856 4.4 58.7 1.0 O A:LEU855 4.4 61.2 1.0 C17 A:R6M1201 4.5 75.8 1.0 C A:LEU855 4.7 59.0 1.0 C14 A:R6M1201 4.7 89.0 1.0 O A:GLY856 4.8 60.8 1.0 O13 A:R6M1201 4.9 71.7 1.0

Fluorine binding site 4 out of 4 in the JAK2 JH1 in Complex with PN2-118


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of JAK2 JH1 in Complex with PN2-118 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:61.0 occ:1.00 F35 A:R6M1201 0.0 61.0 1.0 C34 A:R6M1201 1.4 58.8 1.0 C26 A:R6M1201 2.4 61.6 1.0 C36 A:R6M1201 2.4 54.8 1.0 C27 A:R6M1201 2.8 69.6 1.0 O A:LEU855 3.1 61.2 1.0 C07 A:R6M1201 3.3 57.9 1.0 C33 A:R6M1201 3.3 69.7 1.0 C25 A:R6M1201 3.6 61.3 1.0 C23 A:R6M1201 3.7 54.4 1.0 C06 A:R6M1201 3.8 54.7 1.0 C A:LEU855 3.9 59.0 1.0 C08 A:R6M1201 4.1 61.4 1.0 C28 A:R6M1201 4.1 72.6 1.0 C24 A:R6M1201 4.1 55.5 1.0 CB A:LEU855 4.3 55.3 1.0 F09 A:R6M1201 4.3 74.7 1.0 CA A:GLY935 4.4 48.6 1.0 CA A:LEU855 4.5 58.5 1.0 N A:SER936 4.5 48.0 1.0 C32 A:R6M1201 4.6 73.5 1.0 N A:GLY856 4.8 58.7 1.0 N20 A:R6M1201 4.9 51.4 1.0 N22 A:R6M1201 4.9 53.3 1.0 C05 A:R6M1201 4.9 53.4 1.0 C A:GLY935 5.0 45.9 1.0

R.R.Davis, H.R.Lawrence, G.W.Reuther, N.J.Lawrence, E.Schonbrunn. Increasing and Stabilizing Recombinant JAK2 Kinase Expression in Mammalian Cells Using Potent Small Molecule Inhibitors To Be Published.