Fluorine in PDB 6vnl: JAK2 JH1 in Complex with SG3-179

All present enzymatic activity of JAK2 JH1 in Complex with SG3-179:
2.7.10.2;

The structure of JAK2 JH1 in Complex with SG3-179, PDB code: 6vnl 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)	41.12 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.76, 70.755, 112.861, 90, 90.43, 90
R / Rfree (%)	21.7 / 25.7

The structure of JAK2 JH1 in Complex with SG3-179 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with SG3-179 (pdb code 6vnl). 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 SG3-179, PDB code: 6vnl:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the JAK2 JH1 in Complex with SG3-179


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 SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1201 b:61.5 occ:1.00 F27 D:5W21201 0.0 61.5 1.0 C26 D:5W21201 1.4 63.5 1.0 C28 D:5W21201 2.4 70.5 1.0 C25 D:5W21201 2.4 44.7 1.0 N30 D:5W21201 2.6 68.9 1.0 O D:LEU855 2.8 64.4 1.0 C29 D:5W21201 2.9 61.5 1.0 C13 D:5W21201 3.3 58.1 1.0 C D:LEU855 3.6 58.6 1.0 C39 D:5W21201 3.6 45.5 1.0 CB D:LEU855 3.7 53.6 1.0 C24 D:5W21201 3.7 60.9 1.0 C33 D:5W21201 3.9 107.7 1.0 CA D:LEU855 3.9 56.5 1.0 C31 D:5W21201 3.9 91.5 1.0 C14 D:5W21201 4.0 58.6 1.0 C02 D:5W21201 4.0 70.8 1.0 O38 D:5W21201 4.0 72.1 1.0 C40 D:5W21201 4.1 51.2 1.0 C32 D:5W21201 4.3 90.4 1.0 N34 D:5W21201 4.3 101.9 1.0 CL1 D:5W21201 4.3 86.7 1.0 CD2 D:LEU855 4.4 35.7 1.0 CG D:LEU855 4.6 52.3 1.0 C37 D:5W21201 4.6 88.9 1.0 N D:GLY856 4.7 61.1 1.0 N23 D:5W21201 4.9 49.0 1.0 CA D:GLY935 4.9 49.1 1.0 N41 D:5W21201 4.9 55.5 1.0 C36 D:5W21201 5.0 98.7 1.0 C15 D:5W21201 5.0 63.0 1.0

Fluorine binding site 2 out of 4 in the JAK2 JH1 in Complex with SG3-179


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 SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:73.2 occ:1.00 F27 B:5W21201 0.0 73.2 1.0 C26 B:5W21201 1.4 61.1 1.0 C25 B:5W21201 2.4 48.9 1.0 C28 B:5W21201 2.4 75.1 1.0 O B:LEU855 2.8 67.2 1.0 N30 B:5W21201 2.8 78.9 1.0 C29 B:5W21201 2.9 73.1 1.0 C13 B:5W21201 3.5 52.0 1.0 C39 B:5W21201 3.6 68.3 1.0 C24 B:5W21201 3.6 47.1 1.0 C B:LEU855 3.7 63.7 1.0 C14 B:5W21201 3.9 46.5 1.0 CB B:LEU855 3.9 44.7 1.0 O38 B:5W21201 4.0 96.3 1.0 C40 B:5W21201 4.1 55.3 1.0 CA B:LEU855 4.1 58.6 1.0 C31 B:5W21201 4.2 83.8 1.0 C02 B:5W21201 4.4 51.7 1.0 C37 B:5W21201 4.4 85.0 1.0 N B:GLY856 4.7 59.9 1.0 CA B:GLY935 4.7 51.0 1.0 CL1 B:5W21201 4.8 79.0 1.0 CD2 B:LEU855 4.9 59.4 1.0 C36 B:5W21201 4.9 86.9 1.0 N23 B:5W21201 4.9 55.9 1.0 N41 B:5W21201 4.9 47.7 1.0 CG B:LEU855 4.9 56.6 1.0 CA B:GLY856 5.0 51.5 1.0

Fluorine binding site 3 out of 4 in the JAK2 JH1 in Complex with SG3-179


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 SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1201 b:60.1 occ:1.00 F27 C:5W21201 0.0 60.1 1.0 C26 C:5W21201 1.4 56.7 1.0 C28 C:5W21201 2.4 57.4 1.0 C25 C:5W21201 2.4 49.3 1.0 N30 C:5W21201 2.6 65.5 1.0 C29 C:5W21201 2.9 50.4 1.0 O C:LEU855 3.0 63.3 1.0 C13 C:5W21201 3.4 62.7 1.0 O C:HOH1331 3.4 48.3 1.0 C39 C:5W21201 3.6 56.4 1.0 C24 C:5W21201 3.7 43.1 1.0 CB C:LEU855 3.7 31.3 1.0 C C:LEU855 3.8 55.6 1.0 C14 C:5W21201 4.0 55.1 1.0 C31 C:5W21201 4.0 101.0 1.0 CA C:LEU855 4.0 51.1 1.0 O38 C:5W21201 4.0 67.2 1.0 C40 C:5W21201 4.1 52.0 1.0 C02 C:5W21201 4.2 74.2 1.0 C37 C:5W21201 4.4 93.5 1.0 CD2 C:LEU855 4.5 43.7 1.0 CL1 C:5W21201 4.5 97.6 1.0 C36 C:5W21201 4.5 107.3 1.0 CG C:LEU855 4.6 52.9 1.0 CA C:GLY935 4.7 53.9 1.0 C32 C:5W21201 4.7 100.5 1.0 N C:SER936 4.8 49.3 1.0 C33 C:5W21201 4.9 104.7 1.0 N C:GLY856 4.9 56.4 1.0 N23 C:5W21201 4.9 48.5 1.0 N41 C:5W21201 4.9 46.4 1.0

Fluorine binding site 4 out of 4 in the JAK2 JH1 in Complex with SG3-179


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 SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:66.6 occ:1.00 F27 A:5W21201 0.0 66.6 1.0 C26 A:5W21201 1.4 65.2 1.0 C28 A:5W21201 2.4 75.5 1.0 C25 A:5W21201 2.4 49.2 1.0 C29 A:5W21201 2.9 68.5 1.0 N30 A:5W21201 2.9 69.2 1.0 O A:LEU855 3.0 54.2 1.0 O A:HOH1352 3.1 49.6 1.0 C13 A:5W21201 3.6 56.6 1.0 C39 A:5W21201 3.6 76.3 1.0 C24 A:5W21201 3.7 57.7 1.0 O38 A:5W21201 3.9 74.7 1.0 C A:LEU855 3.9 61.0 1.0 C14 A:5W21201 4.0 49.6 1.0 CB A:LEU855 4.1 52.5 1.0 C40 A:5W21201 4.1 57.0 1.0 C31 A:5W21201 4.2 82.1 1.0 CA A:LEU855 4.3 56.9 1.0 C37 A:5W21201 4.3 90.0 1.0 C02 A:5W21201 4.4 62.8 1.0 CA A:GLY935 4.5 48.5 1.0 CL1 A:5W21201 4.7 79.4 1.0 N A:SER936 4.8 46.3 1.0 O A:HOH1359 4.9 51.2 1.0 N A:GLY856 4.9 55.5 1.0 N23 A:5W21201 4.9 54.7 1.0 O A:HOH1327 4.9 58.9 1.0 CD2 A:LEU855 4.9 55.0 1.0 N41 A:5W21201 5.0 49.4 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.