Fluorine in PDB 6vnf: JAK2 JH1 in Complex with MA9-086

All present enzymatic activity of JAK2 JH1 in Complex with MA9-086:
2.7.10.2;

The structure of JAK2 JH1 in Complex with MA9-086, PDB code: 6vnf 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)	40.81 / 2.06
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	111.982, 111.982, 70.422, 90, 90, 90
R / Rfree (%)	19.3 / 22.2

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with MA9-086 (pdb code 6vnf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the JAK2 JH1 in Complex with MA9-086, PDB code: 6vnf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2 JH1 in Complex with MA9-086


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 MA9-086 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:67.3 occ:1.00 F24 B:R6S1201 0.0 67.3 1.0 C23 B:R6S1201 1.4 56.4 1.0 C22 B:R6S1201 2.4 52.1 1.0 C25 B:R6S1201 2.4 49.5 1.0 C26 B:R6S1201 2.8 74.5 1.0 C09 B:R6S1201 3.3 52.1 1.0 O B:LEU855 3.4 57.7 1.0 C27 B:R6S1201 3.6 69.2 1.0 C21 B:R6S1201 3.6 53.1 1.0 C19 B:R6S1201 3.6 53.5 1.0 C10 B:R6S1201 3.9 45.2 1.0 C31 B:R6S1201 4.0 70.2 1.0 C08 B:R6S1201 4.0 52.4 1.0 OD2 B:ASP939 4.1 71.1 1.0 C20 B:R6S1201 4.1 48.7 1.0 CB B:LEU855 4.1 46.9 1.0 C B:LEU855 4.2 49.6 1.0 N B:SER936 4.4 45.5 1.0 C07 B:R6S1201 4.4 57.0 1.0 CA B:GLY935 4.5 48.5 1.0 CA B:LEU855 4.5 54.0 1.0 CD2 B:LEU855 4.7 52.7 1.0 C28 B:R6S1201 4.9 79.7 1.0 N18 B:R6S1201 4.9 50.3 1.0 N33 B:R6S1201 4.9 40.1 1.0 C B:GLY935 4.9 45.1 1.0 CG B:LEU855 5.0 52.6 1.0

Fluorine binding site 2 out of 2 in the JAK2 JH1 in Complex with MA9-086


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 MA9-086 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:78.6 occ:1.00 F24 A:R6S1201 0.0 78.6 1.0 C23 A:R6S1201 1.4 78.5 1.0 C25 A:R6S1201 2.4 55.0 1.0 C22 A:R6S1201 2.4 92.0 1.0 C26 A:R6S1201 2.8 92.6 1.0 C27 A:R6S1201 2.9 90.5 1.0 C09 A:R6S1201 2.9 66.1 1.0 O A:LEU855 3.0 64.4 1.0 C19 A:R6S1201 3.6 67.2 1.0 C10 A:R6S1201 3.7 59.5 1.0 C21 A:R6S1201 3.7 82.4 1.0 C08 A:R6S1201 3.7 68.6 1.0 C A:LEU855 4.0 59.8 1.0 C07 A:R6S1201 4.1 72.2 1.0 C20 A:R6S1201 4.1 66.7 1.0 C28 A:R6S1201 4.1 93.5 1.0 CA A:GLY935 4.1 43.5 1.0 C31 A:R6S1201 4.2 97.5 1.0 CB A:LEU855 4.3 52.7 1.0 N A:SER936 4.4 41.1 1.0 CA A:LEU855 4.5 58.8 1.0 C A:GLY935 4.7 50.4 1.0 N33 A:R6S1201 4.8 47.0 1.0 C36 A:R6S1201 4.8 57.6 1.0 C11 A:R6S1201 4.8 47.7 1.0 N18 A:R6S1201 4.9 55.5 1.0 N A:GLY856 4.9 57.9 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.