Fluorine in PDB 5usz: JAK2 JH2 in Complex with Jnj-7706621

All present enzymatic activity of JAK2 JH2 in Complex with Jnj-7706621:
2.7.10.2;

The structure of JAK2 JH2 in Complex with Jnj-7706621, PDB code: 5usz 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)	41.91 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.716, 57.533, 60.769, 90.00, 110.41, 90.00
R / Rfree (%)	17.2 / 22.4

The binding sites of Fluorine atom in the JAK2 JH2 in Complex with Jnj-7706621 (pdb code 5usz). 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 JH2 in Complex with Jnj-7706621, PDB code: 5usz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2 JH2 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 JH2 in Complex with Jnj-7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:17.3 occ:1.00 F1 A:SKE901 0.0 17.3 1.0 C11 A:SKE901 1.4 20.2 1.0 C10 A:SKE901 2.4 16.4 1.0 C12 A:SKE901 2.4 22.2 1.0 C9 A:SKE901 2.8 16.0 1.0 O3 A:SKE901 2.8 19.7 1.0 CD2 A:LEU680 3.4 21.4 1.0 O A:LYS677 3.4 16.3 1.0 O A:HOH1036 3.5 42.4 1.0 OG A:SER698 3.6 20.6 1.0 CB A:SER698 3.6 23.4 1.0 C15 A:SKE901 3.6 16.6 1.0 C13 A:SKE901 3.6 19.8 1.0 OD1 A:ASN678 3.7 19.0 1.0 N6 A:SKE901 4.0 13.2 1.0 CA A:ASN678 4.0 11.9 1.0 CG A:LEU680 4.1 19.9 1.0 C14 A:SKE901 4.1 18.5 1.0 CD1 A:LEU680 4.2 21.1 1.0 OG A:SER633 4.2 23.1 1.0 NZ A:LYS581 4.3 17.9 1.0 C A:LYS677 4.4 13.8 1.0 C A:ASN678 4.6 11.5 1.0 CG A:ASN678 4.7 14.8 1.0 N5 A:SKE901 4.7 13.6 1.0 N A:ASN678 4.7 12.1 1.0 F2 A:SKE901 4.8 22.2 1.0 CB A:ASN678 4.8 11.0 1.0 C1 A:SKE901 4.9 12.5 1.0 CE A:LYS581 4.9 17.1 1.0 O A:ASN678 4.9 14.3 1.0

Fluorine binding site 2 out of 2 in the JAK2 JH2 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 JH2 in Complex with Jnj-7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:22.2 occ:1.00 F2 A:SKE901 0.0 22.2 1.0 C15 A:SKE901 1.4 16.6 1.0 C14 A:SKE901 2.4 18.5 1.0 C10 A:SKE901 2.4 16.4 1.0 N5 A:SKE901 2.8 13.6 1.0 C9 A:SKE901 2.9 16.0 1.0 N6 A:SKE901 3.0 13.2 1.0 CD2 A:LEU579 3.4 14.2 1.0 CG2 A:ILE559 3.4 16.3 1.0 C11 A:SKE901 3.6 20.2 1.0 C13 A:SKE901 3.6 19.8 1.0 CG A:LEU579 3.8 15.2 1.0 O3 A:SKE901 3.8 19.7 1.0 C2 A:SKE901 3.9 13.9 1.0 CD1 A:LEU579 3.9 17.7 1.0 C4 A:SKE901 3.9 20.5 1.0 C1 A:SKE901 4.1 12.5 1.0 C12 A:SKE901 4.1 22.2 1.0 CD1 A:ILE559 4.3 19.1 1.0 CB A:LEU551 4.4 21.7 1.0 N2 A:SKE901 4.5 12.8 1.0 CD1 A:LEU551 4.5 25.2 1.0 CB A:ILE559 4.6 18.6 1.0 O A:LEU551 4.6 31.6 1.0 C5 A:SKE901 4.7 20.6 1.0 N3 A:SKE901 4.7 17.8 1.0 F1 A:SKE901 4.8 17.3 1.0 C3 A:SKE901 4.8 21.2 1.0 CG1 A:ILE559 5.0 17.4 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