Fluorine in PDB 7ree: High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059

All present enzymatic activity of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059:
2.7.10.2;

The structure of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059, PDB code: 7ree was solved by M.R.Karim, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.96 / 1.38
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.05, 69.095, 49.787, 90, 97.87, 90
R / Rfree (%)	17.3 / 20.5

The binding sites of Fluorine atom in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059 (pdb code 7ree). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059, PDB code: 7ree:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:14.6 occ:1.00 F24 A:4LY1201 0.0 14.6 1.0 C23 A:4LY1201 1.4 11.3 1.0 C22 A:4LY1201 2.3 10.4 1.0 C25 A:4LY1201 2.4 10.8 1.0 C26 A:4LY1201 2.8 14.3 1.0 O A:PRO933 3.1 12.3 1.0 O A:HOH1499 3.1 24.9 1.0 C27 A:4LY1201 3.2 19.1 1.0 OH A:TYR931 3.3 11.5 1.0 O A:HOH1334 3.4 12.0 1.0 C21 A:4LY1201 3.6 6.5 1.0 C33 A:4LY1201 3.6 9.4 1.0 C32 A:4LY1201 3.8 19.8 1.0 C A:PRO933 3.9 10.5 1.0 N A:GLY935 4.1 9.8 1.0 C35 A:4LY1201 4.1 7.7 1.0 CZ A:TYR931 4.3 9.1 1.0 C28 A:4LY1201 4.3 23.7 1.0 C A:TYR934 4.3 10.5 1.0 CA A:GLY935 4.4 9.6 1.0 CA A:TYR934 4.5 12.7 1.0 N A:TYR934 4.5 10.4 1.0 CA A:PRO933 4.6 10.4 1.0 N20 A:4LY1201 4.7 8.4 1.0 O A:LEU932 4.7 11.2 1.0 CE1 A:TYR931 4.8 8.7 1.0 F34 A:4LY1201 4.8 12.3 1.0 O A:TYR934 4.9 15.6 1.0 C31 A:4LY1201 4.9 19.8 1.0

Fluorine binding site 2 out of 2 in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:12.3 occ:1.00 F34 A:4LY1201 0.0 12.3 1.0 C33 A:4LY1201 1.4 9.4 1.0 C35 A:4LY1201 2.3 7.7 1.0 C25 A:4LY1201 2.4 10.8 1.0 C26 A:4LY1201 2.9 14.3 1.0 O A:HOH1447 3.0 25.1 1.0 C32 A:4LY1201 3.1 19.8 1.0 O A:HOH1487 3.1 17.4 1.0 O A:LEU855 3.3 17.0 1.0 C21 A:4LY1201 3.6 6.5 1.0 C23 A:4LY1201 3.6 11.3 1.0 C27 A:4LY1201 3.9 19.1 1.0 C A:LEU855 4.0 14.6 1.0 CB A:LEU855 4.1 9.8 1.0 CA A:LEU855 4.1 10.5 1.0 C22 A:4LY1201 4.1 10.4 1.0 CD2 A:LEU855 4.3 11.3 1.0 O A:HOH1456 4.3 39.4 1.0 CA A:GLY935 4.5 9.6 1.0 C37 A:4LY1201 4.5 11.6 1.0 C31 A:4LY1201 4.5 19.8 1.0 CG A:LEU855 4.7 9.1 1.0 N36 A:4LY1201 4.7 7.3 1.0 N29 A:4LY1201 4.8 26.1 1.0 F24 A:4LY1201 4.8 14.6 1.0 N20 A:4LY1201 4.9 8.4 1.0 O A:HOH1337 4.9 37.8 1.0 N A:SER936 4.9 8.0 1.0 C28 A:4LY1201 4.9 23.7 1.0

M.R.Karim, E.Schonbrunn. High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to YM2-059. To Be Published.