Fluorine in PDB 5ut1: JAK2 JH2 in Complex with Bi-D1870

All present enzymatic activity of JAK2 JH2 in Complex with Bi-D1870:
2.7.10.2;

The structure of JAK2 JH2 in Complex with Bi-D1870, PDB code: 5ut1 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)	56.91 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.479, 57.563, 60.678, 90.00, 110.30, 90.00
R / Rfree (%)	16.3 / 20.2

The binding sites of Fluorine atom in the JAK2 JH2 in Complex with Bi-D1870 (pdb code 5ut1). 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 Bi-D1870, PDB code: 5ut1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2 JH2 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 JH2 in Complex with Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F905 b:43.6 occ:1.00 F1 A:7DZ905 0.0 43.6 1.0 C14 A:7DZ905 1.4 42.1 1.0 C13 A:7DZ905 2.4 40.1 1.0 C15 A:7DZ905 2.4 43.0 1.0 O A:HOH1049 2.7 40.9 1.0 O1 A:7DZ905 2.8 47.9 1.0 O A:HOH1171 3.2 35.1 1.0 O A:LEU551 3.3 29.2 1.0 C12 A:7DZ905 3.6 38.3 1.0 C16 A:7DZ905 3.7 41.9 1.0 CB A:LEU551 3.7 18.8 1.0 C17 A:7DZ905 4.1 41.4 1.0 O A:HOH1107 4.2 39.8 1.0 C A:LEU551 4.2 22.0 1.0 CA A:LEU551 4.3 18.4 1.0 CD2 A:LEU551 4.3 23.7 1.0 CG A:LEU551 4.3 21.7 1.0 CD1 A:LEU551 4.5 22.6 1.0 F A:7DZ905 4.8 44.6 1.0 N4 A:7DZ905 4.9 31.9 1.0 N2 A:7DZ905 4.9 31.3 1.0

Fluorine binding site 2 out of 2 in the JAK2 JH2 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 JH2 in Complex with Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F905 b:44.6 occ:1.00 F A:7DZ905 0.0 44.6 1.0 C16 A:7DZ905 1.4 41.9 1.0 C17 A:7DZ905 2.4 41.4 1.0 C15 A:7DZ905 2.4 43.0 1.0 O1 A:7DZ905 2.8 47.9 1.0 O A:HOH1192 3.5 47.9 1.0 C12 A:7DZ905 3.6 38.3 1.0 C14 A:7DZ905 3.6 42.1 1.0 O A:LYS630 3.9 22.7 1.0 C13 A:7DZ905 4.1 40.1 1.0 O A:HOH1107 4.5 39.8 1.0 CZ A:PHE628 4.6 16.8 1.0 CD2 A:LEU551 4.7 23.7 1.0 N4 A:7DZ905 4.7 31.9 1.0 F1 A:7DZ905 4.8 43.6 1.0 C A:LYS630 5.0 26.0 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