Fluorine in PDB 5wik: JAK2 Pseudokinase in Complex with Bi-D1870

All present enzymatic activity of JAK2 Pseudokinase in Complex with Bi-D1870:
2.7.10.2;

The structure of JAK2 Pseudokinase in Complex with Bi-D1870, PDB code: 5wik 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)	50.36 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.125, 60.844, 89.724, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.1

The binding sites of Fluorine atom in the JAK2 Pseudokinase in Complex with Bi-D1870 (pdb code 5wik). 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 Pseudokinase in Complex with Bi-D1870, PDB code: 5wik:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2 Pseudokinase in Complex with Bi-D1870


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 Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:57.3 occ:1.00 F1 B:584901 0.0 57.3 1.0 C16 B:584901 1.4 47.7 1.0 C17 B:584901 2.4 44.2 1.0 C15 B:584901 2.4 40.0 1.0 O2 B:584901 2.8 55.9 1.0 C11 B:584901 3.2 49.9 1.0 CB B:LEU551 3.2 38.8 1.0 O B:LEU551 3.4 39.4 1.0 CD2 B:LEU551 3.6 38.5 1.0 C18 B:584901 3.6 35.9 1.0 C14 B:584901 3.7 35.6 1.0 CG B:LEU551 3.8 39.0 1.0 CA B:LEU551 3.9 32.5 1.0 C B:LEU551 4.0 42.9 1.0 O B:HOH1006 4.0 47.6 1.0 CD1 B:LEU551 4.1 37.8 1.0 C19 B:584901 4.1 40.6 1.0 C7 B:584901 4.2 47.9 1.0 C6 B:584901 4.3 47.0 1.0 F2 B:584901 4.8 47.9 1.0 C12 B:584901 4.8 46.9 1.0 N3 B:584901 4.9 39.9 1.0 N2 B:584901 4.9 41.2 1.0

Fluorine binding site 2 out of 2 in the JAK2 Pseudokinase in Complex with Bi-D1870


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of JAK2 Pseudokinase in Complex with Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:47.9 occ:1.00 F2 B:584901 0.0 47.9 1.0 C18 B:584901 1.4 35.9 1.0 C19 B:584901 2.4 40.6 1.0 C17 B:584901 2.4 44.2 1.0 O2 B:584901 2.8 55.9 1.0 O B:LYS630 3.0 55.9 1.0 C16 B:584901 3.6 47.7 1.0 C14 B:584901 3.7 35.6 1.0 C15 B:584901 4.1 40.0 1.0 C B:LYS630 4.2 42.9 1.0 N B:GLY632 4.4 35.6 1.0 CA B:GLY632 4.6 36.5 1.0 C B:PHE631 4.7 43.0 1.0 F1 B:584901 4.8 57.3 1.0 N3 B:584901 4.8 39.9 1.0 CZ B:PHE628 4.9 32.7 1.0 CA B:PHE631 4.9 38.6 1.0 N B:PHE631 5.0 55.9 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