Fluorine in PDB 6vnh: JAK2 JH1 in Complex with PN2-123

All present enzymatic activity of JAK2 JH1 in Complex with PN2-123:
2.7.10.2;

The structure of JAK2 JH1 in Complex with PN2-123, PDB code: 6vnh 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)	39.47 / 2.40
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	111.651, 111.651, 70.565, 90, 90, 90
R / Rfree (%)	23 / 26.7

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with PN2-123 (pdb code 6vnh). 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 PN2-123, PDB code: 6vnh:
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 PN2-123


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 PN2-123 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:72.8 occ:1.00 F12 B:XZS1201 0.0 72.8 1.0 C11 B:XZS1201 1.4 67.9 1.0 C13 B:XZS1201 2.4 64.3 1.0 C10 B:XZS1201 2.4 68.0 1.0 C17 B:XZS1201 2.8 72.5 1.0 O B:PRO933 3.3 58.7 1.0 OH B:TYR931 3.3 58.5 1.0 C14 B:XZS1201 3.6 64.3 1.0 C09 B:XZS1201 3.7 60.7 1.0 C22 B:XZS1201 3.7 75.0 1.0 C18 B:XZS1201 3.7 67.6 1.0 N B:GLY935 4.1 49.9 1.0 C16 B:XZS1201 4.1 58.1 1.0 C B:PRO933 4.2 54.7 1.0 CA B:GLY935 4.3 60.7 1.0 CZ B:TYR931 4.3 58.5 1.0 CD2 B:LEU855 4.6 60.4 1.0 CE1 B:TYR931 4.6 50.0 1.0 C B:TYR934 4.7 52.6 1.0 O B:LEU932 4.8 50.3 1.0 F15 B:XZS1201 4.8 70.9 1.0 N08 B:XZS1201 4.8 61.5 1.0 C19 B:XZS1201 4.9 65.2 1.0 N B:TYR934 5.0 53.7 1.0 CA B:PRO933 5.0 49.8 1.0

Fluorine binding site 2 out of 6 in the JAK2 JH1 in Complex with PN2-123


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 PN2-123 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:70.9 occ:1.00 F15 B:XZS1201 0.0 70.9 1.0 C14 B:XZS1201 1.4 64.3 1.0 C16 B:XZS1201 2.4 58.1 1.0 C13 B:XZS1201 2.4 64.3 1.0 C17 B:XZS1201 2.9 72.5 1.0 C18 B:XZS1201 3.0 67.6 1.0 C22 B:XZS1201 3.1 75.0 1.0 O B:LEU855 3.2 68.1 1.0 C27 B:XZS1201 3.3 68.2 1.0 C21 B:XZS1201 3.3 80.4 1.0 O B:HOH1321 3.6 64.3 1.0 C09 B:XZS1201 3.7 60.7 1.0 C11 B:XZS1201 3.7 67.9 1.0 C26 B:XZS1201 3.9 62.9 1.0 C B:LEU855 3.9 65.0 1.0 CB B:LEU855 3.9 58.1 1.0 C28 B:XZS1201 4.0 73.5 1.0 C10 B:XZS1201 4.1 68.0 1.0 CA B:LEU855 4.2 60.6 1.0 C19 B:XZS1201 4.2 65.2 1.0 N20 B:XZS1201 4.2 71.5 1.0 F39 B:XZS1201 4.2 88.1 1.0 CD2 B:LEU855 4.5 60.4 1.0 CA B:GLY935 4.6 60.7 1.0 CG B:LEU855 4.7 57.2 1.0 F12 B:XZS1201 4.8 72.8 1.0 N B:GLY856 4.8 68.6 1.0 N B:SER936 4.9 50.1 1.0 N08 B:XZS1201 4.9 61.5 1.0 N04 B:XZS1201 4.9 62.4 1.0 C25 B:XZS1201 5.0 64.0 1.0

Fluorine binding site 3 out of 6 in the JAK2 JH1 in Complex with PN2-123


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 PN2-123 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:88.1 occ:1.00 F39 B:XZS1201 0.0 88.1 1.0 C28 B:XZS1201 1.4 73.5 1.0 C29 B:XZS1201 2.4 59.8 1.0 C27 B:XZS1201 2.4 68.2 1.0 N30 B:XZS1201 2.8 71.9 1.0 O B:HOH1321 3.1 64.3 1.0 CA B:GLY856 3.4 65.4 1.0 C26 B:XZS1201 3.6 62.9 1.0 C38 B:XZS1201 3.6 50.5 1.0 O B:LEU855 3.9 68.1 1.0 C35 B:XZS1201 4.0 66.3 1.0 N B:GLY856 4.1 68.6 1.0 C25 B:XZS1201 4.1 64.0 1.0 F15 B:XZS1201 4.2 70.9 1.0 S31 B:XZS1201 4.3 73.9 1.0 C B:LEU855 4.3 65.0 1.0 C B:GLY856 4.3 76.1 1.0 C32 B:XZS1201 4.7 72.7 1.0 N B:LYS857 4.7 88.0 1.0

Fluorine binding site 4 out of 6 in the JAK2 JH1 in Complex with PN2-123


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 PN2-123 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:80.9 occ:1.00 F12 A:XZS1201 0.0 80.9 1.0 C11 A:XZS1201 1.4 79.4 1.0 C10 A:XZS1201 2.4 72.5 1.0 C13 A:XZS1201 2.4 82.2 1.0 C17 A:XZS1201 2.9 90.9 1.0 C18 A:XZS1201 3.0 87.5 1.0 C22 A:XZS1201 3.1 91.5 1.0 C09 A:XZS1201 3.6 69.0 1.0 C14 A:XZS1201 3.7 75.9 1.0 OH A:TYR931 3.8 61.5 1.0 O A:PRO933 4.0 62.9 1.0 CD2 A:LEU855 4.1 59.6 1.0 C16 A:XZS1201 4.1 68.0 1.0 N A:GLY935 4.3 61.6 1.0 C19 A:XZS1201 4.4 86.5 1.0 C21 A:XZS1201 4.4 100.3 1.0 CA A:GLY935 4.5 55.2 1.0 C A:PRO933 4.7 51.7 1.0 CZ A:TYR931 4.7 62.0 1.0 N08 A:XZS1201 4.8 59.2 1.0 F15 A:XZS1201 4.8 75.3 1.0 CE1 A:TYR931 4.9 64.3 1.0 N20 A:XZS1201 4.9 97.1 1.0 C A:TYR934 4.9 48.9 1.0

Fluorine binding site 5 out of 6 in the JAK2 JH1 in Complex with PN2-123


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 PN2-123 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:75.3 occ:1.00 F15 A:XZS1201 0.0 75.3 1.0 C14 A:XZS1201 1.4 75.9 1.0 C16 A:XZS1201 2.4 68.0 1.0 C13 A:XZS1201 2.4 82.2 1.0 C17 A:XZS1201 2.8 90.9 1.0 O A:LEU855 3.0 76.2 1.0 C27 A:XZS1201 3.4 67.5 1.0 C09 A:XZS1201 3.6 69.0 1.0 C11 A:XZS1201 3.7 79.4 1.0 C18 A:XZS1201 3.8 87.5 1.0 C22 A:XZS1201 3.8 91.5 1.0 C26 A:XZS1201 3.8 65.6 1.0 C A:LEU855 4.0 73.0 1.0 C10 A:XZS1201 4.1 72.5 1.0 CA A:GLY935 4.2 55.2 1.0 C28 A:XZS1201 4.3 79.0 1.0 N A:SER936 4.4 51.6 1.0 CB A:LEU855 4.4 63.2 1.0 F39 A:XZS1201 4.6 81.8 1.0 CA A:LEU855 4.6 73.5 1.0 C19 A:XZS1201 4.7 86.5 1.0 C21 A:XZS1201 4.7 100.3 1.0 C A:GLY935 4.8 55.4 1.0 F12 A:XZS1201 4.8 80.9 1.0 N A:GLY856 4.9 74.4 1.0 N04 A:XZS1201 4.9 66.6 1.0 N08 A:XZS1201 4.9 59.2 1.0 O A:HOH1314 5.0 51.8 1.0

Fluorine binding site 6 out of 6 in the JAK2 JH1 in Complex with PN2-123


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 PN2-123 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:81.8 occ:1.00 F39 A:XZS1201 0.0 81.8 1.0 C28 A:XZS1201 1.4 79.0 1.0 C27 A:XZS1201 2.4 67.5 1.0 C29 A:XZS1201 2.4 76.8 1.0 O36 A:XZS1201 2.8 104.2 1.0 N30 A:XZS1201 2.8 81.9 1.0 O A:HOH1314 3.1 51.8 1.0 S31 A:XZS1201 3.2 111.8 1.0 C35 A:XZS1201 3.6 67.7 1.0 C38 A:XZS1201 3.6 72.9 1.0 C26 A:XZS1201 3.6 65.6 1.0 C32 A:XZS1201 4.1 62.9 1.0 C25 A:XZS1201 4.1 68.4 1.0 CA A:GLY856 4.2 74.1 1.0 O A:ARG980 4.4 58.0 1.0 O37 A:XZS1201 4.5 101.5 1.0 F15 A:XZS1201 4.6 75.3 1.0 C A:GLY856 4.7 70.4 1.0 N A:LYS857 4.9 59.2 1.0 C34 A:XZS1201 4.9 76.3 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.