Fluorine in PDB 8b99: Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621

All present enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621:
2.7.10.2;

The structure of Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621, PDB code: 8b99 was solved by T.Haikarainen, O.Silvennoinen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.30 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.413, 56.724, 114.509, 90, 90, 90
R / Rfree (%)	18.9 / 21.1

The binding sites of Fluorine atom in the Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621 (pdb code 8b99). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621, PDB code: 8b99:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1003 b:29.2 occ:1.00 F1 A:SKE1003 0.0 29.2 1.0 C11 A:SKE1003 1.4 25.7 1.0 HD21 A:LEU579 2.4 31.5 1.0 C10 A:SKE1003 2.5 22.3 1.0 C12 A:SKE1003 2.5 29.0 1.0 HG21 A:ILE559 2.6 34.0 1.0 H4 A:SKE1003 2.7 32.4 1.0 H12 A:SKE1003 2.8 34.8 1.0 N5 A:SKE1003 3.0 23.2 1.0 C9 A:SKE1003 3.0 22.4 1.0 N6 A:SKE1003 3.1 21.7 1.0 HD11 A:LEU579 3.2 32.1 1.0 CD2 A:LEU579 3.3 26.2 1.0 HG A:LEU579 3.3 30.2 1.0 CG2 A:ILE559 3.4 28.3 1.0 HD23 A:LEU579 3.6 31.5 1.0 HG22 A:ILE559 3.6 34.0 1.0 HD13 A:ILE559 3.6 36.4 1.0 CG A:LEU579 3.7 25.1 1.0 HG23 A:ILE559 3.7 34.0 1.0 O A:HOH1201 3.7 26.2 1.0 C15 A:SKE1003 3.8 26.1 1.0 HD13 A:LEU551 3.8 36.8 1.0 C13 A:SKE1003 3.8 27.7 1.0 C4 A:SKE1003 3.8 27.0 1.0 CD1 A:LEU579 3.9 26.7 1.0 O3 A:SKE1003 4.0 24.3 1.0 HD12 A:LEU551 4.0 36.8 1.0 HD22 A:LEU579 4.0 31.5 1.0 C2 A:SKE1003 4.0 23.4 1.0 O A:HOH1340 4.2 46.1 1.0 C1 A:SKE1003 4.2 19.3 1.0 H5 A:SKE1003 4.3 42.0 1.0 C14 A:SKE1003 4.3 25.5 1.0 HD13 A:LEU579 4.4 32.1 1.0 CD1 A:LEU551 4.4 30.7 1.0 HE3 A:LYS581 4.4 34.0 1.0 HE2 A:LYS581 4.5 34.0 1.0 CD1 A:ILE559 4.5 30.3 1.0 C5 A:SKE1003 4.6 35.0 1.0 HB3 A:LEU551 4.6 36.5 1.0 HD12 A:LEU579 4.6 32.1 1.0 N2 A:SKE1003 4.6 22.2 1.0 CB A:ILE559 4.7 23.9 1.0 HB2 A:LEU551 4.7 36.5 1.0 HD12 A:ILE559 4.7 36.4 1.0 H13 A:SKE1003 4.8 33.2 1.0 HB A:ILE559 4.8 28.6 1.0 O A:HOH1353 4.8 35.1 0.5 CE A:LYS581 4.9 28.4 1.0 C3 A:SKE1003 4.9 25.1 1.0 F2 A:SKE1003 4.9 26.9 1.0 HZ1 A:LYS581 5.0 33.7 1.0 HG12 A:ILE559 5.0 34.5 1.0 N3 A:SKE1003 5.0 26.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of JAK2 JH2-V617F in Complex with Jnj-7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1003 b:26.9 occ:1.00 F2 A:SKE1003 0.0 26.9 1.0 C15 A:SKE1003 1.4 26.1 1.0 C10 A:SKE1003 2.4 22.3 1.0 HG A:SER698 2.5 32.8 0.5 C14 A:SKE1003 2.5 25.5 1.0 HD21 A:LEU680 2.6 28.8 1.0 C9 A:SKE1003 2.8 22.4 1.0 H14 A:SKE1003 2.8 30.6 1.0 O3 A:SKE1003 2.8 24.3 1.0 HB2 A:SER698 2.9 27.1 0.5 HB3 A:SER698 2.9 28.1 0.5 HA A:ASN678 3.0 24.3 1.0 HD11 A:LEU680 3.0 29.8 1.0 HB2 A:SER698 3.1 28.1 0.5 OG A:SER698 3.1 27.4 0.5 HZ1 A:LYS581 3.2 33.7 1.0 O A:HOH1222 3.2 27.9 1.0 CB A:SER698 3.3 22.6 0.5 OD1 A:ASN678 3.4 24.1 1.0 CB A:SER698 3.4 23.4 0.5 HB3 A:SER698 3.4 27.1 0.5 CD2 A:LEU680 3.5 24.0 1.0 O A:LYS677 3.7 22.2 1.0 HG A:SER698 3.8 25.1 0.5 C11 A:SKE1003 3.8 25.7 1.0 C13 A:SKE1003 3.8 27.7 1.0 CD1 A:LEU680 3.9 24.8 1.0 HG A:LEU680 3.9 25.6 1.0 HD23 A:LEU680 3.9 28.8 1.0 N6 A:SKE1003 3.9 21.7 1.0 CA A:ASN678 3.9 20.3 1.0 OG A:SER698 4.0 20.9 0.5 CG A:LEU680 4.0 21.3 1.0 HG A:SER633 4.0 27.4 1.0 NZ A:LYS581 4.0 28.1 1.0 HD22 A:LEU680 4.2 28.8 1.0 HZ3 A:LYS581 4.2 33.7 1.0 CG A:ASN678 4.3 22.6 1.0 HD13 A:LEU680 4.3 29.8 1.0 C12 A:SKE1003 4.3 29.0 1.0 O A:HOH1322 4.4 31.7 1.0 HZ2 A:LYS581 4.5 33.7 1.0 CB A:ASN678 4.6 19.4 1.0 HD12 A:LEU680 4.6 29.8 1.0 C A:LYS677 4.6 21.8 1.0 C A:ASN678 4.6 19.9 1.0 HB3 A:ASN678 4.6 23.3 1.0 N5 A:SKE1003 4.6 23.2 1.0 OG A:SER633 4.6 22.9 1.0 N A:ASN678 4.7 21.1 1.0 HE2 A:LYS581 4.7 34.0 1.0 CA A:SER698 4.7 22.0 0.5 HG2 A:LYS677 4.7 35.7 1.0 HA A:SER698 4.8 26.4 0.5 O A:ASN678 4.8 21.6 1.0 H13 A:SKE1003 4.8 33.2 1.0 CA A:SER698 4.8 22.1 0.5 CE A:LYS581 4.9 28.4 1.0 C1 A:SKE1003 4.9 19.3 1.0 O A:HOH1201 4.9 26.2 1.0 F1 A:SKE1003 4.9 29.2 1.0 HE3 A:LYS581 5.0 34.0 1.0

A.T.Virtanen, T.Haikarainen, P.Sampathkumar, M.Palmroth, S.Liukkonen, J.Liu, N.Nekhotiaeva, S.R.Hubbard, O.Silvennoinen. Identification of Novel Small Molecule Ligands For JAK2 Pseudokinase Domain. Pharmaceuticals V. 16 2023.
ISSN: ESSN 1424-8247
PubMed: 36678572
DOI: 10.3390/PH16010075