Fluorine in PDB 5usy: JAK2 JH1 in Complex with Jnj-7706621

All present enzymatic activity of JAK2 JH1 in Complex with Jnj-7706621:
2.7.10.2;

The structure of JAK2 JH1 in Complex with Jnj-7706621, PDB code: 5usy 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)	37.62 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	137.017, 68.965, 100.567, 90.00, 127.16, 90.00
R / Rfree (%)	17.6 / 21.6

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with Jnj-7706621 (pdb code 5usy). 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 Jnj-7706621, PDB code: 5usy:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the JAK2 JH1 in Complex with Jnj-7706621


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:28.9 occ:1.00 F1 A:SKE1201 0.0 28.9 1.0 C11 A:SKE1201 1.3 27.6 1.0 C10 A:SKE1201 2.3 23.1 1.0 C12 A:SKE1201 2.4 26.8 1.0 C9 A:SKE1201 2.8 19.4 1.0 O3 A:SKE1201 2.8 19.2 1.0 O A:HOH1328 3.3 40.5 1.0 C15 A:SKE1201 3.6 25.5 1.0 C13 A:SKE1201 3.6 29.1 1.0 O A:HOH1521 3.8 32.9 1.0 N6 A:SKE1201 3.9 15.3 1.0 CD1 A:LEU983 4.0 20.4 1.0 C14 A:SKE1201 4.1 29.3 1.0 CD2 A:LEU983 4.3 19.9 1.0 N A:ASP994 4.5 16.6 1.0 N5 A:SKE1201 4.5 13.2 1.0 CB A:ASP994 4.6 33.0 1.0 CG A:LEU983 4.6 18.0 1.0 F2 A:SKE1201 4.7 23.9 1.0 CA A:ASP994 4.9 21.8 1.0 C1 A:SKE1201 4.9 13.1 1.0

Fluorine binding site 2 out of 4 in the JAK2 JH1 in Complex with Jnj-7706621


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:23.9 occ:1.00 F2 A:SKE1201 0.0 23.9 1.0 C15 A:SKE1201 1.4 25.5 1.0 C14 A:SKE1201 2.4 29.3 1.0 C10 A:SKE1201 2.4 23.1 1.0 N5 A:SKE1201 2.7 13.2 1.0 C9 A:SKE1201 2.8 19.4 1.0 N6 A:SKE1201 3.0 15.3 1.0 CG1 A:VAL863 3.0 11.3 1.0 CB A:VAL863 3.1 14.5 1.0 CB A:LEU855 3.5 14.5 1.0 C4 A:SKE1201 3.6 13.5 1.0 CG2 A:VAL863 3.6 18.1 1.0 CD1 A:LEU855 3.6 9.2 1.0 C11 A:SKE1201 3.6 27.6 1.0 C13 A:SKE1201 3.6 29.1 1.0 C2 A:SKE1201 3.7 13.0 1.0 O3 A:SKE1201 3.8 19.2 1.0 C1 A:SKE1201 4.0 13.1 1.0 C12 A:SKE1201 4.1 26.8 1.0 CG A:LEU855 4.2 15.0 1.0 C5 A:SKE1201 4.3 18.5 1.0 N2 A:SKE1201 4.4 13.5 1.0 C3 A:SKE1201 4.5 11.7 1.0 CA A:VAL863 4.5 14.5 1.0 N3 A:SKE1201 4.6 12.6 1.0 F1 A:SKE1201 4.7 28.9 1.0 C A:LEU855 4.7 21.4 1.0 CA A:LEU855 4.7 16.1 1.0 C A:VAL863 4.8 17.7 1.0 O A:VAL863 4.9 14.2 1.0 O A:LEU855 4.9 25.8 1.0

Fluorine binding site 3 out of 4 in the JAK2 JH1 in Complex with Jnj-7706621


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 Jnj-7706621 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:25.2 occ:1.00 F1 B:SKE1201 0.0 25.2 1.0 C11 B:SKE1201 1.4 24.1 1.0 C10 B:SKE1201 2.3 22.0 1.0 C12 B:SKE1201 2.4 27.0 1.0 C9 B:SKE1201 2.7 21.1 1.0 O B:HOH1376 2.8 24.5 1.0 O3 B:SKE1201 2.8 20.9 1.0 C15 B:SKE1201 3.6 23.3 1.0 O B:HOH1546 3.6 35.7 1.0 C13 B:SKE1201 3.6 29.6 1.0 N6 B:SKE1201 3.9 17.9 1.0 CD1 B:LEU983 4.0 20.9 1.0 C14 B:SKE1201 4.1 24.6 1.0 CD2 B:LEU983 4.2 20.9 1.0 OD2 B:ASP994 4.3 27.9 0.6 CB B:ASP994 4.3 26.5 0.4 N B:ASP994 4.3 21.6 1.0 CB B:ASP994 4.5 26.2 0.6 CG B:LEU983 4.5 17.6 1.0 N5 B:SKE1201 4.5 15.5 1.0 F2 B:SKE1201 4.7 22.7 1.0 CG B:ASP994 4.7 27.9 0.6 CA B:ASP994 4.8 23.6 0.6 CA B:ASP994 4.8 23.8 0.4 C1 B:SKE1201 4.9 15.4 1.0

Fluorine binding site 4 out of 4 in the JAK2 JH1 in Complex with Jnj-7706621


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 Jnj-7706621 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:22.7 occ:1.00 F2 B:SKE1201 0.0 22.7 1.0 C15 B:SKE1201 1.4 23.3 1.0 C14 B:SKE1201 2.4 24.6 1.0 C10 B:SKE1201 2.4 22.0 1.0 N5 B:SKE1201 2.8 15.5 1.0 C9 B:SKE1201 2.9 21.1 1.0 N6 B:SKE1201 3.0 17.9 1.0 CG1 B:VAL863 3.2 10.6 1.0 CB B:VAL863 3.2 11.2 1.0 CB B:LEU855 3.5 15.4 1.0 C13 B:SKE1201 3.6 29.6 1.0 C11 B:SKE1201 3.6 24.1 1.0 CD1 B:LEU855 3.6 10.2 1.0 C4 B:SKE1201 3.7 16.0 1.0 O3 B:SKE1201 3.8 20.9 1.0 C2 B:SKE1201 3.8 16.9 1.0 CG2 B:VAL863 3.8 11.5 1.0 C1 B:SKE1201 4.1 15.4 1.0 C12 B:SKE1201 4.1 27.0 1.0 CG B:LEU855 4.2 14.6 1.0 C5 B:SKE1201 4.3 18.1 1.0 N2 B:SKE1201 4.5 15.8 1.0 C3 B:SKE1201 4.5 14.5 1.0 CA B:VAL863 4.5 11.5 1.0 C B:LEU855 4.6 25.7 1.0 O B:VAL863 4.6 14.1 1.0 N3 B:SKE1201 4.6 17.2 1.0 O B:LEU855 4.6 28.6 1.0 CA B:LEU855 4.7 17.2 1.0 C B:VAL863 4.7 15.6 1.0 F1 B:SKE1201 4.7 25.2 1.0 N B:GLY856 4.9 25.6 1.0

D.E.Puleo, K.Kucera, H.M.Hammaren, D.Ungureanu, A.S.Newton, O.Silvennoinen, W.L.Jorgensen, J.Schlessinger. Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. Acs Med Chem Lett V. 8 618 2017.
ISSN: ISSN 1948-5875
PubMed: 28626521
DOI: 10.1021/ACSMEDCHEMLETT.7B00153