Fluorine in PDB 5wil: JAK2 Pseudokinase in Complex with AZD7762

All present enzymatic activity of JAK2 Pseudokinase in Complex with AZD7762:
2.7.10.2;

The structure of JAK2 Pseudokinase in Complex with AZD7762, PDB code: 5wil was solved by Q.Li, M.J.Eck, K.Li, E.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.93 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.618, 60.674, 90.451, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 23.1

The binding sites of Fluorine atom in the JAK2 Pseudokinase in Complex with AZD7762 (pdb code 5wil). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the JAK2 Pseudokinase in Complex with AZD7762, PDB code: 5wil:

Fluorine binding site 1 out of 1 in the JAK2 Pseudokinase in Complex with AZD7762


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JAK2 Pseudokinase in Complex with AZD7762 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:44.2 occ:1.00 F1 A:YDJ901 0.0 44.2 1.0 C5 A:YDJ901 1.4 39.9 1.0 C4 A:YDJ901 2.3 38.9 1.0 C6 A:YDJ901 2.4 35.9 1.0 H4 A:YDJ901 2.5 46.2 1.0 H6 A:YDJ901 2.6 42.7 1.0 HD22 A:LEU551 3.3 46.7 1.0 C3 A:YDJ901 3.6 36.6 1.0 C1 A:YDJ901 3.6 33.6 1.0 HD23 A:LEU551 3.8 46.7 1.0 CD2 A:LEU551 4.0 39.3 1.0 C2 A:YDJ901 4.1 33.5 1.0 H1 A:YDJ901 4.4 39.9 1.0 HA A:LEU551 4.4 42.1 1.0 HB3 A:LEU551 4.5 38.3 1.0 HD21 A:LEU551 4.5 46.7 1.0 O A:LEU551 4.6 40.8 1.0 C7 A:YDJ901 4.8 34.0 1.0 HA3 A:GLY632 4.9 41.7 1.0

R.Mcnally, Q.Li, K.Li, C.Dekker, E.Vangrevelinghe, M.Jones, P.Chene, R.Machauer, T.Radimerski, M.J.Eck. Discovery and Structural Characterization of Atp-Site Ligands For the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain. Acs Chem. Biol. V. 14 587 2019.
ISSN: ESSN 1554-8937
PubMed: 30763067
DOI: 10.1021/ACSCHEMBIO.8B00722