Chlorine in PDB 6vnl: JAK2 JH1 in Complex with SG3-179

All present enzymatic activity of JAK2 JH1 in Complex with SG3-179:
2.7.10.2;

The structure of JAK2 JH1 in Complex with SG3-179, PDB code: 6vnl was solved by R.R.Davis, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.12 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.76, 70.755, 112.861, 90, 90.43, 90
R / Rfree (%)	21.7 / 25.7

The structure of JAK2 JH1 in Complex with SG3-179 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the JAK2 JH1 in Complex with SG3-179 (pdb code 6vnl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the JAK2 JH1 in Complex with SG3-179, PDB code: 6vnl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the JAK2 JH1 in Complex with SG3-179


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of JAK2 JH1 in Complex with SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1201 b:86.7 occ:1.00 CL1 D:5W21201 0.0 86.7 1.0 C02 D:5W21201 1.8 70.8 1.0 C03 D:5W21201 2.7 75.4 1.0 C13 D:5W21201 2.8 58.1 1.0 N04 D:5W21201 3.0 78.0 1.0 CA D:GLY856 3.4 65.5 1.0 O D:LEU855 3.7 64.4 1.0 C09 D:5W21201 3.8 73.4 1.0 C12 D:5W21201 4.0 55.4 1.0 C14 D:5W21201 4.0 58.6 1.0 N D:GLY856 4.2 61.1 1.0 C D:GLY856 4.3 74.0 1.0 F27 D:5W21201 4.3 61.5 1.0 C D:LEU855 4.3 58.6 1.0 S05 D:5W21201 4.3 78.0 1.0 N D:LYS857 4.5 80.4 1.0 C15 D:5W21201 4.6 63.0 1.0 C06 D:5W21201 4.7 58.5 1.0 C33 D:5W21201 4.8 107.7 1.0 O11 D:5W21201 4.9 78.0 1.0

Chlorine binding site 2 out of 4 in the JAK2 JH1 in Complex with SG3-179


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of JAK2 JH1 in Complex with SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:79.0 occ:1.00 CL1 B:5W21201 0.0 79.0 1.0 C02 B:5W21201 1.8 51.7 1.0 C03 B:5W21201 2.7 50.3 1.0 C13 B:5W21201 2.8 52.0 1.0 N04 B:5W21201 3.0 48.0 1.0 CA B:GLY856 3.5 51.5 1.0 C09 B:5W21201 3.5 66.7 1.0 C B:GLY856 3.9 53.9 1.0 C12 B:5W21201 4.0 50.8 1.0 C14 B:5W21201 4.1 46.5 1.0 N B:LYS857 4.1 50.7 1.0 S05 B:5W21201 4.3 66.2 1.0 C06 B:5W21201 4.4 57.3 1.0 N B:GLY856 4.4 59.9 1.0 O B:LEU855 4.5 67.2 1.0 O B:LYS857 4.5 63.2 1.0 O B:GLY856 4.5 48.8 1.0 C15 B:5W21201 4.6 52.5 1.0 C08 B:5W21201 4.7 50.2 1.0 C B:LEU855 4.8 63.7 1.0 F27 B:5W21201 4.8 73.2 1.0 C B:LYS857 4.9 63.3 1.0

Chlorine binding site 3 out of 4 in the JAK2 JH1 in Complex with SG3-179


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of JAK2 JH1 in Complex with SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1201 b:97.6 occ:1.00 CL1 C:5W21201 0.0 97.6 1.0 C02 C:5W21201 1.8 74.2 1.0 C03 C:5W21201 2.7 68.7 1.0 C13 C:5W21201 2.8 62.7 1.0 N04 C:5W21201 2.9 78.6 1.0 CA C:GLY856 3.5 53.9 1.0 O C:LEU855 3.8 63.3 1.0 C07 C:5W21201 3.9 67.8 1.0 C12 C:5W21201 4.0 50.0 1.0 C14 C:5W21201 4.1 55.1 1.0 N C:GLY856 4.2 56.4 1.0 C C:GLY856 4.3 71.3 1.0 S05 C:5W21201 4.3 68.6 1.0 C C:LEU855 4.4 55.6 1.0 F27 C:5W21201 4.5 60.1 1.0 C15 C:5W21201 4.6 56.2 1.0 N C:LYS857 4.6 66.3 1.0 O11 C:5W21201 4.7 86.7 1.0 C06 C:5W21201 4.7 65.0 1.0 O C:GLY856 5.0 53.5 1.0

Chlorine binding site 4 out of 4 in the JAK2 JH1 in Complex with SG3-179


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of JAK2 JH1 in Complex with SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:79.4 occ:1.00 CL1 A:5W21201 0.0 79.4 1.0 C02 A:5W21201 1.8 62.8 1.0 C03 A:5W21201 2.7 56.8 1.0 C13 A:5W21201 2.8 56.6 1.0 N04 A:5W21201 3.0 65.5 1.0 CA A:GLY856 3.6 45.5 1.0 O A:HOH1359 3.6 51.2 1.0 C09 A:5W21201 3.7 72.0 1.0 C08 A:5W21201 3.7 64.2 1.0 O A:HOH1306 3.8 48.2 1.0 O A:HOH1351 4.0 55.3 1.0 C12 A:5W21201 4.0 51.9 1.0 C14 A:5W21201 4.0 49.6 1.0 C A:GLY856 4.1 56.4 1.0 C06 A:5W21201 4.1 70.2 1.0 S05 A:5W21201 4.2 81.3 1.0 N A:LYS857 4.3 53.8 1.0 O A:LEU855 4.4 54.2 1.0 N A:GLY856 4.5 55.5 1.0 C15 A:5W21201 4.5 51.4 1.0 O A:GLY856 4.7 56.7 1.0 O A:LYS857 4.7 52.9 1.0 F27 A:5W21201 4.7 66.6 1.0 C A:LEU855 4.8 61.0 1.0

R.R.Davis, H.R.Lawrence, G.W.Reuther, N.J.Lawrence, E.Schonbrunn. Increasing and Stabilizing Recombinant JAK2 Kinase Expression in Mammalian Cells Using Potent Small Molecule Inhibitors To Be Published.