Fluorine in PDB 6drw: JAK2 JH1 in Complex with Jnj-7706621 (Crystal Form 2)

All present enzymatic activity of JAK2 JH1 in Complex with Jnj-7706621 (Crystal Form 2):
2.7.10.2;

The structure of JAK2 JH1 in Complex with Jnj-7706621 (Crystal Form 2), PDB code: 6drw was solved by D.E.Puleo, J.Schlessinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.10 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.867, 69.042, 50.050, 90.00, 99.07, 90.00
R / Rfree (%)	21.4 / 25.5

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with Jnj-7706621 (Crystal Form 2) (pdb code 6drw). 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 Jnj-7706621 (Crystal Form 2), PDB code: 6drw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2 JH1 in Complex with Jnj-7706621 (Crystal Form 2)


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 Jnj-7706621 (Crystal Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:37.4 occ:1.00 F1 A:SKE1201 0.0 37.4 1.0 C11 A:SKE1201 1.4 30.0 1.0 C10 A:SKE1201 2.4 29.9 1.0 C12 A:SKE1201 2.4 40.3 1.0 C9 A:SKE1201 2.8 31.7 1.0 O3 A:SKE1201 2.9 34.1 1.0 C15 A:SKE1201 3.6 31.0 1.0 C13 A:SKE1201 3.6 37.2 1.0 CD1 A:LEU983 3.7 26.7 1.0 CD2 A:LEU983 3.9 21.3 1.0 OD2 A:ASP994 3.9 41.4 1.0 N6 A:SKE1201 4.0 27.2 1.0 CB A:ASP994 4.1 29.8 1.0 C14 A:SKE1201 4.1 34.7 1.0 CG A:LEU983 4.1 19.9 1.0 N A:ASP994 4.2 23.7 1.0 CG A:ASP994 4.3 51.2 1.0 CA A:ASP994 4.5 16.0 1.0 N5 A:SKE1201 4.6 30.5 1.0 F2 A:SKE1201 4.8 27.3 1.0 C1 A:SKE1201 4.9 20.7 1.0 C A:GLY993 4.9 24.8 1.0

Fluorine binding site 2 out of 2 in the JAK2 JH1 in Complex with Jnj-7706621 (Crystal Form 2)


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 Jnj-7706621 (Crystal Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:27.3 occ:1.00 F2 A:SKE1201 0.0 27.3 1.0 C15 A:SKE1201 1.4 31.0 1.0 C14 A:SKE1201 2.4 34.7 1.0 C10 A:SKE1201 2.4 29.9 1.0 N5 A:SKE1201 2.8 30.5 1.0 C9 A:SKE1201 2.8 31.7 1.0 N6 A:SKE1201 3.0 27.2 1.0 CG1 A:VAL863 3.2 17.3 1.0 CB A:VAL863 3.2 21.0 1.0 CB A:LEU855 3.4 32.8 1.0 CD1 A:LEU855 3.6 26.2 1.0 C13 A:SKE1201 3.6 37.2 1.0 C11 A:SKE1201 3.6 30.0 1.0 CG2 A:VAL863 3.7 19.8 1.0 O3 A:SKE1201 3.7 34.1 1.0 C8 A:SKE1201 3.8 21.0 1.0 C2 A:SKE1201 3.9 20.8 1.0 C1 A:SKE1201 4.1 20.7 1.0 CG A:LEU855 4.1 30.2 1.0 C12 A:SKE1201 4.1 40.3 1.0 C7 A:SKE1201 4.5 27.4 1.0 N2 A:SKE1201 4.5 20.1 1.0 CA A:VAL863 4.6 29.1 1.0 C3 A:SKE1201 4.6 24.9 1.0 C A:LEU855 4.6 31.1 1.0 CA A:LEU855 4.7 32.2 1.0 N3 A:SKE1201 4.7 25.1 1.0 O A:LEU855 4.7 37.5 1.0 O A:VAL863 4.7 28.2 1.0 F1 A:SKE1201 4.8 37.4 1.0 C A:VAL863 4.8 25.4 1.0

D.E.Puleo, J.Schlessinger. JAK2 JH2 Binders To Be Published.