Fluorine in PDB 6vni: JAK2 JH1 in Complex with PN3-115

All present enzymatic activity of JAK2 JH1 in Complex with PN3-115:
2.7.10.2;

The structure of JAK2 JH1 in Complex with PN3-115, PDB code: 6vni 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)	44.07 / 2.10
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	112.618, 112.618, 70.782, 90, 90, 90
R / Rfree (%)	21.3 / 25.7

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with PN3-115 (pdb code 6vni). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the JAK2 JH1 in Complex with PN3-115, PDB code: 6vni:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the JAK2 JH1 in Complex with PN3-115


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 PN3-115 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:54.0 occ:1.00 F10 B:R611201 0.0 54.0 1.0 C09 B:R611201 1.4 42.1 1.0 C08 B:R611201 2.4 44.5 1.0 C11 B:R611201 2.4 36.5 1.0 C05 B:R611201 2.8 58.5 1.0 O B:LEU855 3.1 50.3 1.0 C20 B:R611201 3.2 54.9 1.0 O B:HOH1351 3.2 47.8 1.0 O B:HOH1405 3.4 57.3 1.0 C19 B:R611201 3.6 57.6 1.0 C12 B:R611201 3.6 41.3 1.0 C37 B:R611201 3.6 42.4 1.0 C04 B:R611201 3.7 66.2 1.0 C B:LEU855 3.7 48.5 1.0 C06 B:R611201 3.8 52.2 1.0 CB B:LEU855 3.8 38.3 1.0 O B:HOH1403 4.0 55.1 1.0 CA B:LEU855 4.1 46.0 1.0 C36 B:R611201 4.1 43.3 1.0 C21 B:R611201 4.4 63.5 1.0 C03 B:R611201 4.4 75.1 1.0 CD2 B:LEU855 4.5 44.6 1.0 CG B:LEU855 4.7 41.7 1.0 F22 B:R611201 4.7 65.1 1.0 N B:GLY856 4.7 48.7 1.0 C07 B:R611201 4.7 67.4 1.0 F38 B:R611201 4.8 47.4 1.0 CA B:GLY935 4.8 41.6 1.0 N15 B:R611201 4.8 37.3 1.0 N13 B:R611201 4.9 43.4 1.0 N02 B:R611201 4.9 83.2 1.0 C18 B:R611201 4.9 49.9 1.0

Fluorine binding site 2 out of 6 in the JAK2 JH1 in Complex with PN3-115


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 PN3-115 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:65.1 occ:1.00 F22 B:R611201 0.0 65.1 1.0 C21 B:R611201 1.4 63.5 1.0 C20 B:R611201 2.4 54.9 1.0 C23 B:R611201 2.4 57.3 1.0 N25 B:R611201 2.8 73.1 1.0 CA B:GLY856 3.1 56.1 1.0 O31 B:R611201 3.2 89.6 1.0 S29 B:R611201 3.4 101.9 1.0 C28 B:R611201 3.5 79.0 1.0 C19 B:R611201 3.6 57.6 1.0 C24 B:R611201 3.6 48.9 1.0 C B:GLY856 3.7 63.6 1.0 C27 B:R611201 3.7 66.8 1.0 C26 B:R611201 3.9 68.6 1.0 N B:GLY856 3.9 48.7 1.0 N B:LYS857 4.0 63.2 1.0 C18 B:R611201 4.1 49.9 1.0 O B:HOH1403 4.2 55.1 1.0 O B:GLY856 4.3 50.4 1.0 O B:LEU855 4.3 50.3 1.0 O B:HOH1405 4.3 57.3 1.0 C B:LEU855 4.4 48.5 1.0 F10 B:R611201 4.7 54.0 1.0 O30 B:R611201 4.8 77.8 1.0

Fluorine binding site 3 out of 6 in the JAK2 JH1 in Complex with PN3-115


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 PN3-115 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:47.4 occ:1.00 F38 B:R611201 0.0 47.4 1.0 C37 B:R611201 1.4 42.4 1.0 C36 B:R611201 2.4 43.3 1.0 C08 B:R611201 2.4 44.5 1.0 C05 B:R611201 3.0 58.5 1.0 O B:HOH1309 3.0 58.0 1.0 C06 B:R611201 3.0 52.2 1.0 C04 B:R611201 3.2 66.2 1.0 C12 B:R611201 3.7 41.3 1.0 C09 B:R611201 3.7 42.1 1.0 O B:PRO933 4.0 37.0 1.0 OH B:TYR931 4.1 40.5 1.0 C11 B:R611201 4.2 36.5 1.0 CA B:GLY935 4.2 41.6 1.0 N B:GLY935 4.2 37.0 1.0 C07 B:R611201 4.4 67.4 1.0 CD2 B:LEU855 4.6 44.6 1.0 C03 B:R611201 4.6 75.1 1.0 C B:TYR934 4.7 36.3 1.0 C B:PRO933 4.7 38.2 1.0 F10 B:R611201 4.8 54.0 1.0 N13 B:R611201 4.8 43.4 1.0 N02 B:R611201 5.0 83.2 1.0

Fluorine binding site 4 out of 6 in the JAK2 JH1 in Complex with PN3-115


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 PN3-115 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:58.4 occ:1.00 F10 A:R611201 0.0 58.4 1.0 C09 A:R611201 1.4 58.8 1.0 C11 A:R611201 2.4 54.5 1.0 C08 A:R611201 2.4 60.6 1.0 C05 A:R611201 3.0 69.2 1.0 O A:LEU855 3.1 53.5 1.0 C04 A:R611201 3.1 66.8 1.0 O A:HOH1359 3.2 57.6 1.0 C06 A:R611201 3.2 78.7 1.0 C20 A:R611201 3.5 52.8 1.0 C12 A:R611201 3.7 48.2 1.0 C37 A:R611201 3.7 59.5 1.0 C03 A:R611201 3.9 87.9 1.0 C19 A:R611201 3.9 63.4 1.0 C A:LEU855 4.0 59.5 1.0 C36 A:R611201 4.1 54.0 1.0 C07 A:R611201 4.3 72.4 1.0 CB A:LEU855 4.4 44.2 1.0 CA A:GLY935 4.5 43.1 1.0 CA A:LEU855 4.5 55.9 1.0 C21 A:R611201 4.6 64.8 1.0 N02 A:R611201 4.7 81.9 1.0 F38 A:R611201 4.8 63.0 1.0 CD2 A:LEU855 4.9 45.4 1.0 F22 A:R611201 4.9 72.7 1.0 N A:SER936 4.9 32.7 1.0 N13 A:R611201 4.9 44.4 1.0

Fluorine binding site 5 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:72.7 occ:1.00 F22 A:R611201 0.0 72.7 1.0 C21 A:R611201 1.4 64.8 1.0 C23 A:R611201 2.4 68.3 1.0 C20 A:R611201 2.4 52.8 1.0 N25 A:R611201 2.8 78.1 1.0 CA A:GLY856 3.0 52.8 1.0 O31 A:R611201 3.5 99.2 1.0 S29 A:R611201 3.6 97.1 1.0 C26 A:R611201 3.6 62.4 1.0 C19 A:R611201 3.6 63.4 1.0 C24 A:R611201 3.6 46.4 1.0 C A:GLY856 3.7 62.4 1.0 N A:LYS857 3.8 72.2 1.0 N A:GLY856 3.9 53.1 1.0 O A:LEU855 4.0 53.5 1.0 C18 A:R611201 4.1 47.5 1.0 O30 A:R611201 4.2 76.3 1.0 C A:LEU855 4.3 59.5 1.0 O A:LYS857 4.4 69.3 1.0 O A:GLY856 4.4 57.8 1.0 O A:HOH1332 4.6 48.7 1.0 C A:LYS857 4.6 83.3 1.0 CA A:LYS857 4.8 74.2 1.0 F10 A:R611201 4.9 58.4 1.0 C27 A:R611201 5.0 64.0 1.0

Fluorine binding site 6 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:63.0 occ:1.00 F38 A:R611201 0.0 63.0 1.0 C37 A:R611201 1.4 59.5 1.0 C36 A:R611201 2.4 54.0 1.0 C08 A:R611201 2.4 60.6 1.0 C05 A:R611201 2.8 69.2 1.0 O A:PRO933 3.4 47.4 1.0 C06 A:R611201 3.6 78.7 1.0 C12 A:R611201 3.6 48.2 1.0 C09 A:R611201 3.7 58.8 1.0 OH A:TYR931 3.7 57.4 1.0 C04 A:R611201 3.9 66.8 1.0 C11 A:R611201 4.1 54.5 1.0 N A:GLY935 4.2 39.4 1.0 C A:PRO933 4.3 38.7 1.0 CA A:GLY935 4.4 43.1 1.0 C A:TYR934 4.6 36.3 1.0 CZ A:TYR931 4.7 45.5 1.0 CD2 A:LEU855 4.7 45.4 1.0 N13 A:R611201 4.8 44.4 1.0 C07 A:R611201 4.8 72.4 1.0 F10 A:R611201 4.8 58.4 1.0 N A:TYR934 4.9 42.1 1.0 CA A:TYR934 4.9 40.8 1.0 CE1 A:TYR931 5.0 47.8 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.