Fluorine in PDB 7f7w: JAK2-JH2

All present enzymatic activity of JAK2-JH2:
2.7.10.2;

The structure of JAK2-JH2, PDB code: 7f7w was solved by L.Niu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.55 / 1.83
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.98, 57.77, 86.24, 90, 109.32, 90
R / Rfree (%)	20.7 / 23.8

The binding sites of Fluorine atom in the JAK2-JH2 (pdb code 7f7w). 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, PDB code: 7f7w:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2-JH2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JAK2-JH2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:34.5 occ:1.00 F29 A:36H1000 0.0 34.5 1.0 C28 A:36H1000 1.3 28.8 1.0 C30 A:36H1000 2.3 28.1 1.0 C16 A:36H1000 2.4 35.1 1.0 H221 A:36H1000 2.4 52.1 1.0 H301 A:36H1000 2.5 33.7 1.0 H222 A:36H1000 2.8 52.1 1.0 C22 A:36H1000 2.9 43.4 1.0 N17 A:36H1000 2.9 38.7 1.0 O A:HOH1170 3.0 33.3 1.0 HB3 A:LEU551 3.1 32.0 1.0 O A:LEU551 3.2 28.0 1.0 HD11 A:ILE559 3.4 35.5 1.0 C15 A:36H1000 3.6 32.1 1.0 C13 A:36H1000 3.6 30.1 1.0 H A:SER633 3.8 30.8 1.0 HD12 A:ILE559 3.8 35.5 1.0 HA3 A:GLY632 4.0 37.6 1.0 H051 A:36H1000 4.0 34.0 1.0 CB A:LEU551 4.0 26.7 1.0 C14 A:36H1000 4.0 29.1 1.0 CD1 A:ILE559 4.1 29.6 1.0 C18 A:36H1000 4.1 45.8 1.0 H181 A:36H1000 4.1 55.0 1.0 HA2 A:GLY632 4.2 37.6 1.0 HD22 A:LEU551 4.2 39.5 1.0 C A:LEU551 4.2 28.0 1.0 H033 A:36H1000 4.3 68.4 1.0 H032 A:36H1000 4.3 68.4 1.0 HB2 A:LEU551 4.3 32.0 1.0 HD13 A:LEU551 4.3 38.0 1.0 C21 A:36H1000 4.4 46.5 1.0 HD13 A:ILE559 4.4 35.5 1.0 H151 A:36H1000 4.5 38.6 1.0 N A:SER633 4.5 25.7 1.0 CA A:GLY632 4.5 31.3 1.0 HB2 A:SER633 4.6 33.6 1.0 CA A:LEU551 4.6 29.1 1.0 OG A:SER633 4.6 30.9 1.0 H182 A:36H1000 4.7 55.0 1.0 H212 A:36H1000 4.7 55.8 1.0 N10 A:36H1000 4.7 24.5 1.0 HA A:LEU551 4.7 34.9 1.0 N12 A:36H1000 4.8 26.8 1.0 C3 A:36H1000 4.8 57.0 1.0 C5 A:36H1000 4.9 28.3 1.0 CG A:LEU551 4.9 27.9 1.0 CD2 A:LEU551 5.0 32.9 1.0 H201 A:36H1000 5.0 76.0 1.0 H211 A:36H1000 5.0 55.8 1.0

Fluorine binding site 2 out of 2 in the JAK2-JH2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of JAK2-JH2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1000 b:36.3 occ:1.00 F29 B:36H1000 0.0 36.3 1.0 C28 B:36H1000 1.3 33.7 1.0 C30 B:36H1000 2.3 31.2 1.0 C16 B:36H1000 2.4 37.1 1.0 H301 B:36H1000 2.5 37.5 1.0 H221 B:36H1000 2.5 54.2 1.0 N17 B:36H1000 2.9 43.7 1.0 H222 B:36H1000 2.9 54.2 1.0 C22 B:36H1000 2.9 45.1 1.0 HB3 B:LEU551 3.1 35.1 1.0 O B:HOH1185 3.2 34.8 1.0 O B:HOH1160 3.3 49.6 1.0 O B:LEU551 3.3 32.1 1.0 HD11 B:ILE559 3.4 35.6 1.0 C15 B:36H1000 3.6 32.7 1.0 C13 B:36H1000 3.6 30.6 1.0 H B:SER633 3.8 31.8 1.0 HD12 B:ILE559 3.8 35.6 1.0 H051 B:36H1000 4.0 36.2 1.0 HA3 B:GLY632 4.0 37.7 1.0 CD1 B:ILE559 4.0 29.7 1.0 CB B:LEU551 4.0 29.3 1.0 C14 B:36H1000 4.1 31.5 1.0 C18 B:36H1000 4.1 48.5 1.0 H181 B:36H1000 4.1 58.1 1.0 HA2 B:GLY632 4.2 37.7 1.0 HD13 B:LEU551 4.2 38.2 1.0 HD22 B:LEU551 4.3 43.6 1.0 C B:LEU551 4.3 32.0 1.0 HB2 B:LEU551 4.4 35.1 1.0 H033 B:36H1000 4.4 79.9 1.0 C21 B:36H1000 4.4 51.3 1.0 HD13 B:ILE559 4.4 35.6 1.0 H151 B:36H1000 4.5 39.2 1.0 H032 B:36H1000 4.5 79.9 1.0 CA B:GLY632 4.6 31.4 1.0 N B:SER633 4.6 26.5 1.0 H182 B:36H1000 4.6 58.1 1.0 N10 B:36H1000 4.7 25.2 1.0 CA B:LEU551 4.7 30.1 1.0 HB2 B:SER633 4.7 36.8 1.0 OG B:SER633 4.7 31.1 1.0 N12 B:36H1000 4.7 32.9 1.0 H212 B:36H1000 4.8 61.5 1.0 HA B:LEU551 4.8 36.2 1.0 CG B:LEU551 4.9 30.5 1.0 H201 B:36H1000 4.9 72.4 1.0 C5 B:36H1000 4.9 30.1 1.0 CD1 B:LEU551 5.0 31.9 1.0 CD2 B:LEU551 5.0 36.4 1.0

M.Hu, T.Yang, L.Yang, L.Niu, J.Zhu, A.Zhao, M.Shi, X.Yuan, M.Tang, J.Yang, H.Pei, Z.Yang, Q.Chen, H.Ye, T.Niu, L.Chen. Preclinical Studies of Flonoltinib Maleate, A Novel JAK2/FLT3 Inhibitor, in Treatment of JAK2 V617F -Induced Myeloproliferative Neoplasms. Blood Cancer J V. 12 37 2022.
ISSN: ISSN 2044-5385
PubMed: 35256594
DOI: 10.1038/S41408-022-00628-2