Bromine in PDB 8ba2: Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1

All present enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1:
2.7.10.2;

The structure of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1, PDB code: 8ba2 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)	40.35 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.249, 56.761, 114.743, 90, 90, 90
R / Rfree (%)	17.7 / 20.4

The binding sites of Bromine atom in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1 (pdb code 8ba2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1, PDB code: 8ba2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br907 b:32.0 occ:0.53 BR25 A:Q9X907 0.0 32.0 0.5 H221 A:Q9X907 1.4 24.9 0.5 C23 A:Q9X907 1.9 10.7 0.5 C22 A:Q9X907 2.1 20.8 0.5 C23 A:Q9X907 2.6 13.4 0.5 BR25 A:Q9X907 2.6 40.6 0.5 C22 A:Q9X907 2.9 17.2 0.5 HB3 A:LEU551 3.0 24.8 1.0 O A:HOH1251 3.0 51.5 1.0 H221 A:Q9X907 3.1 20.7 0.5 S24 A:Q9X907 3.1 19.6 0.5 O A:LEU551 3.3 27.8 1.0 C21 A:Q9X907 3.5 13.2 0.5 O A:HOH1145 3.8 47.2 1.0 CB A:LEU551 3.9 20.7 1.0 H211 A:Q9X907 3.9 15.9 0.5 C A:LEU551 3.9 23.4 1.0 O A:HOH1201 3.9 37.7 1.0 H071 A:Q9X907 4.0 26.0 0.5 H031 A:Q9X907 4.0 26.1 0.5 O A:HOH1070 4.0 26.8 1.0 C21 A:Q9X907 4.0 18.4 0.5 HA3 A:GLY552 4.1 33.9 1.0 HB2 A:LEU551 4.1 24.8 1.0 HD13 A:LEU551 4.2 23.6 1.0 S24 A:Q9X907 4.2 23.9 0.5 C20 A:Q9X907 4.2 18.0 0.5 C20 A:Q9X907 4.4 18.0 0.5 CA A:LEU551 4.4 18.9 1.0 HD22 A:LEU551 4.5 28.8 1.0 N A:GLY552 4.6 23.2 1.0 O A:HOH1218 4.6 41.2 1.0 HA A:LEU551 4.6 22.6 1.0 CA A:GLY552 4.8 28.2 1.0 CG A:LEU551 4.9 19.4 1.0 C03 A:Q9X907 4.9 21.8 0.5 C07 A:Q9X907 4.9 21.7 0.5 H041 A:Q9X907 4.9 22.2 0.5 CD1 A:LEU551 4.9 19.7 1.0 HG21 A:ILE559 5.0 18.8 1.0 H211 A:Q9X907 5.0 22.0 0.5 O A:HOH1259 5.0 37.1 1.0 O A:HOH1169 5.0 16.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of JAK2 JH2-V617F in Complex with Z902-A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br907 b:40.6 occ:0.48 BR25 A:Q9X907 0.0 40.6 0.5 H221 A:Q9X907 1.2 20.7 0.5 C22 A:Q9X907 1.9 17.2 0.5 C23 A:Q9X907 1.9 13.4 0.5 C23 A:Q9X907 2.4 10.7 0.5 BR25 A:Q9X907 2.6 32.0 0.5 O A:HOH1218 2.8 41.2 1.0 C22 A:Q9X907 2.8 20.8 0.5 HA3 A:GLY552 2.9 33.9 1.0 H221 A:Q9X907 3.1 24.9 0.5 S24 A:Q9X907 3.1 23.9 0.5 C21 A:Q9X907 3.1 18.4 0.5 H A:GLN553 3.4 31.8 1.0 O A:HOH1259 3.5 37.1 1.0 H211 A:Q9X907 3.6 22.0 0.5 O A:HOH1145 3.7 47.2 1.0 CA A:GLY552 3.7 28.2 1.0 N A:GLN553 3.7 26.5 1.0 O A:GLN553 3.8 27.0 1.0 O A:LEU551 3.9 27.8 1.0 O A:HOH1074 3.9 30.5 1.0 C A:GLY552 3.9 24.4 1.0 HG13 A:ILE559 4.0 22.9 1.0 S24 A:Q9X907 4.0 19.6 0.5 C21 A:Q9X907 4.0 13.2 0.5 C20 A:Q9X907 4.1 18.0 0.5 N A:GLY552 4.2 23.2 1.0 HB A:ILE559 4.2 21.5 1.0 C A:LEU551 4.2 23.4 1.0 C20 A:Q9X907 4.2 18.0 0.5 HB3 A:LEU551 4.4 24.8 1.0 C A:GLN553 4.4 26.2 1.0 HA2 A:GLY552 4.4 33.9 1.0 O A:HOH1070 4.6 26.8 1.0 HG21 A:ILE559 4.6 18.8 1.0 CA A:GLN553 4.7 25.6 1.0 CG1 A:ILE559 4.7 19.1 1.0 H A:GLY552 4.7 27.8 1.0 O A:GLY552 4.8 21.2 1.0 HG12 A:ILE559 4.8 22.9 1.0 CB A:ILE559 4.8 17.9 1.0 HB2 A:LEU551 4.8 24.8 1.0 HD3 A:LYS677 4.9 32.1 1.0 H211 A:Q9X907 5.0 15.9 0.5

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