Fluorine in PDB 5win: JAK2 Pseudokinase in Complex with JNJ7706621

All present enzymatic activity of JAK2 Pseudokinase in Complex with JNJ7706621:
2.7.10.2;

The structure of JAK2 Pseudokinase in Complex with JNJ7706621, PDB code: 5win 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)	37.90 / 2.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.392, 60.772, 90.637, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.4

The binding sites of Fluorine atom in the JAK2 Pseudokinase in Complex with JNJ7706621 (pdb code 5win). 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 JNJ7706621, PDB code: 5win:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2 Pseudokinase in Complex with JNJ7706621


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 JNJ7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:50.4 occ:1.00 F1 A:SKE901 0.0 50.4 1.0 C11 A:SKE901 1.3 47.2 1.0 C12 A:SKE901 2.3 52.8 1.0 C10 A:SKE901 2.3 47.2 1.0 H12 A:SKE901 2.4 63.4 1.0 HD11 A:LEU579 2.5 55.5 1.0 HG21 A:ILE559 2.6 53.8 1.0 N5 A:SKE901 2.7 44.2 1.0 H4 A:SKE901 2.7 56.5 1.0 C9 A:SKE901 2.8 49.1 1.0 N6 A:SKE901 2.9 44.7 1.0 HD13 A:LEU579 3.1 55.5 1.0 CD1 A:LEU579 3.2 46.2 1.0 HD13 A:ILE559 3.4 68.3 1.0 C13 A:SKE901 3.5 46.1 1.0 CG2 A:ILE559 3.5 44.8 1.0 C15 A:SKE901 3.5 52.6 1.0 HD13 A:LEU551 3.5 57.2 1.0 C4 A:SKE901 3.6 47.1 1.0 O3 A:SKE901 3.7 49.1 1.0 HG22 A:ILE559 3.7 53.8 1.0 HB3 A:LEU551 3.7 61.4 1.0 HD12 A:LEU579 3.8 55.5 1.0 C2 A:SKE901 3.8 42.6 1.0 HD21 A:LEU579 3.8 62.2 1.0 HB2 A:LEU551 3.8 61.4 1.0 HG23 A:ILE559 3.9 53.8 1.0 C14 A:SKE901 4.0 52.3 1.0 HD12 A:LEU551 4.0 57.2 1.0 C1 A:SKE901 4.0 42.5 1.0 H5 A:SKE901 4.2 59.4 1.0 CD1 A:LEU551 4.2 47.7 1.0 CB A:LEU551 4.2 51.1 1.0 H13 A:SKE901 4.3 55.3 1.0 CD1 A:ILE559 4.3 56.9 1.0 HD22 A:LEU579 4.3 62.2 1.0 CD2 A:LEU579 4.3 51.9 1.0 CG A:LEU579 4.4 44.1 1.0 HD12 A:ILE559 4.4 68.3 1.0 C5 A:SKE901 4.4 49.5 1.0 N2 A:SKE901 4.4 45.1 1.0 HD21 A:LEU680 4.4 57.6 1.0 HB A:ILE559 4.5 60.5 1.0 CB A:ILE559 4.6 50.4 1.0 C3 A:SKE901 4.6 44.8 1.0 N3 A:SKE901 4.6 44.7 1.0 F2 A:SKE901 4.7 43.6 1.0 HG A:LEU579 4.7 52.9 1.0 CG A:LEU551 4.8 50.2 1.0 H14 A:SKE901 4.9 62.7 1.0 O A:LEU551 4.9 64.2 1.0 HD11 A:ILE559 4.9 68.3 1.0 CG1 A:ILE559 4.9 49.5 1.0 HD11 A:LEU551 5.0 57.2 1.0

Fluorine binding site 2 out of 2 in the JAK2 Pseudokinase in Complex with JNJ7706621


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 JNJ7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:43.6 occ:1.00 F2 A:SKE901 0.0 43.6 1.0 C15 A:SKE901 1.3 52.6 1.0 C14 A:SKE901 2.3 52.3 1.0 C10 A:SKE901 2.4 47.2 1.0 H14 A:SKE901 2.4 62.7 1.0 C9 A:SKE901 2.9 49.1 1.0 HG A:SER698 2.9 68.1 1.0 O3 A:SKE901 3.0 49.1 1.0 HA A:ASN678 3.0 56.4 1.0 HD21 A:LEU680 3.1 57.6 1.0 HD11 A:LEU680 3.1 54.7 1.0 HB2 A:SER698 3.4 60.3 1.0 O A:LYS677 3.5 46.8 1.0 C13 A:SKE901 3.5 46.1 1.0 OD1 A:ASN678 3.6 56.0 1.0 C11 A:SKE901 3.6 47.2 1.0 HB3 A:SER698 3.6 60.3 1.0 OG A:SER698 3.6 56.8 1.0 CB A:SER698 3.7 50.2 1.0 HG A:LEU680 3.8 55.0 1.0 HG A:SER633 3.8 53.0 1.0 CD2 A:LEU680 4.0 48.0 1.0 CA A:ASN678 4.0 47.0 1.0 CD1 A:LEU680 4.0 45.6 1.0 N6 A:SKE901 4.0 44.7 1.0 C12 A:SKE901 4.0 52.8 1.0 CG A:LEU680 4.1 45.9 1.0 H13 A:SKE901 4.3 55.3 1.0 C A:LYS677 4.4 47.7 1.0 HG2 A:LYS677 4.4 72.7 1.0 HD23 A:LEU680 4.4 57.6 1.0 OG A:SER633 4.5 44.1 1.0 CG A:ASN678 4.5 43.9 1.0 HD12 A:LEU680 4.5 54.7 1.0 HD22 A:LEU680 4.6 57.6 1.0 HD13 A:LEU680 4.6 54.7 1.0 N A:ASN678 4.6 42.4 1.0 C A:ASN678 4.7 40.6 1.0 F1 A:SKE901 4.7 50.4 1.0 CB A:ASN678 4.7 44.6 1.0 N5 A:SKE901 4.7 44.2 1.0 HB3 A:ASN678 4.8 53.5 1.0 HZ1 A:LYS581 4.9 79.8 1.0 HG3 A:LYS677 4.9 72.7 1.0 O A:ASN678 4.9 46.3 1.0 H12 A:SKE901 5.0 63.4 1.0 C1 A:SKE901 5.0 42.5 1.0 HN1 A:SKE901 5.0 55.6 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