Fluorine in PDB 6rsh: Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class

All present enzymatic activity of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class:
2.7.10.2;

The structure of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class, PDB code: 6rsh was solved by D.G.Brown, P.J.Lupardus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.76 / 1.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.010, 89.180, 174.700, 90.00, 90.00, 90.00
R / Rfree (%)	26.9 / 31.1

The binding sites of Fluorine atom in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class (pdb code 6rsh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class, PDB code: 6rsh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:18.1 occ:1.00 F1 A:KHE1201 0.0 18.1 1.0 C28 A:KHE1201 1.4 15.9 1.0 C27 A:KHE1201 2.4 18.1 1.0 C3 A:KHE1201 2.4 14.6 1.0 N2 A:KHE1201 2.7 12.8 1.0 N6 A:KHE1201 2.9 16.9 1.0 C12 A:KHE1201 2.9 14.6 1.0 N5 A:KHE1201 3.0 12.0 1.0 C A:LEU881 3.3 12.7 1.0 CB A:LEU881 3.3 11.1 1.0 O A:LEU881 3.3 14.4 1.0 N A:GLY882 3.4 13.0 1.0 C13 A:KHE1201 3.5 15.5 1.0 CA A:GLY882 3.7 14.1 1.0 C4 A:KHE1201 3.7 12.6 1.0 C2 A:KHE1201 3.7 13.9 1.0 CB A:VAL889 3.8 8.6 1.0 CG1 A:VAL889 3.9 8.5 1.0 CA A:LEU881 3.9 11.7 1.0 C7 A:KHE1201 4.0 11.8 1.0 C14 A:KHE1201 4.2 19.4 1.0 O A:HOH1359 4.3 33.0 1.0 O A:HOH1355 4.4 17.6 1.0 C5 A:KHE1201 4.4 12.6 1.0 O2 A:KHE1201 4.5 13.5 1.0 CG2 A:VAL889 4.5 8.7 1.0 O A:VAL889 4.6 7.8 1.0 CG A:LEU881 4.6 10.5 1.0 C A:GLY882 4.8 15.8 1.0 CD1 A:LEU881 4.8 10.2 1.0 C1 A:KHE1201 4.9 13.7 1.0 CA A:VAL889 4.9 8.8 1.0 N A:LEU881 4.9 11.8 1.0 O A:HOH1347 5.0 26.8 1.0 N4 A:KHE1201 5.0 12.8 1.0

Fluorine binding site 2 out of 2 in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:20.1 occ:1.00 F1 B:KHE1201 0.0 20.1 1.0 C28 B:KHE1201 1.4 18.6 1.0 C27 B:KHE1201 2.4 20.8 1.0 C3 B:KHE1201 2.4 17.6 1.0 N2 B:KHE1201 2.8 15.4 1.0 N6 B:KHE1201 2.9 19.6 1.0 C12 B:KHE1201 2.9 18.2 1.0 N5 B:KHE1201 3.1 12.9 1.0 CB B:LEU881 3.2 12.3 1.0 C B:LEU881 3.4 14.0 1.0 N B:GLY882 3.4 15.5 1.0 C13 B:KHE1201 3.5 19.4 1.0 O B:LEU881 3.5 15.1 1.0 CB B:VAL889 3.6 9.5 1.0 C4 B:KHE1201 3.7 13.4 1.0 C2 B:KHE1201 3.8 17.1 1.0 CG1 B:VAL889 3.8 9.6 1.0 CA B:GLY882 3.8 17.6 1.0 CA B:LEU881 3.9 13.1 1.0 C7 B:KHE1201 4.1 13.3 1.0 C14 B:KHE1201 4.2 21.8 1.0 CG2 B:VAL889 4.3 9.1 1.0 C5 B:KHE1201 4.4 13.4 1.0 O B:HOH1308 4.5 34.4 1.0 CG B:LEU881 4.5 11.7 1.0 O B:HOH1383 4.5 16.2 1.0 O B:VAL889 4.5 10.0 1.0 O2 B:KHE1201 4.6 13.8 1.0 CD1 B:LEU881 4.6 11.1 1.0 CA B:VAL889 4.8 10.8 1.0 C B:GLY882 4.8 21.3 1.0 N B:LEU881 4.9 12.4 1.0 C B:VAL889 4.9 10.4 1.0 C1 B:KHE1201 4.9 16.6 1.0

M.Zak, P.Gibbons, D.G.Brown. Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class To Be Published.