Fluorine in PDB 6qj7: Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1)

All present enzymatic activity of Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1):
2.7.11.11;

The structure of Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1), PDB code: 6qj7 was solved by U.Graedler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.37 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.359, 75.881, 79.968, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21.4

The binding sites of Fluorine atom in the Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1) (pdb code 6qj7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1), PDB code: 6qj7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.0 occ:1.00 F25 A:J4B401 0.0 36.0 1.0 C20 A:J4B401 1.3 31.1 1.0 C21 A:J4B401 2.3 29.6 1.0 C19 A:J4B401 2.4 28.4 1.0 O A:HOH652 2.8 44.4 1.0 CD2 A:LEU74 3.2 27.3 1.0 C22 A:J4B401 3.6 29.4 1.0 C18 A:J4B401 3.6 28.8 1.0 CA A:GLY55 3.7 30.7 1.0 CE1 A:PHE54 3.7 37.1 1.0 N A:GLY55 3.7 30.8 1.0 C A:GLY55 3.8 32.9 1.0 CD1 A:PHE54 3.9 35.8 1.0 O A:HOH591 4.1 40.9 1.0 O A:GLY55 4.1 31.0 1.0 C23 A:J4B401 4.1 28.6 1.0 CD A:LYS72 4.2 37.0 1.0 N A:ARG56 4.3 28.9 1.0 CZ A:PHE54 4.4 38.4 1.0 C A:PHE54 4.4 32.8 1.0 O A:HOH789 4.6 64.2 1.0 CA A:GLY52 4.7 36.2 1.0 F26 A:J4B401 4.7 33.8 1.0 CG A:PHE54 4.7 33.6 1.0 CG A:LYS72 4.7 26.9 1.0 CG A:LEU74 4.8 24.2 1.0 O24 A:J4B401 4.8 38.6 1.0 C17 A:J4B401 4.9 31.1 1.0 NZ A:LYS72 4.9 33.1 1.0 CE A:LYS72 4.9 37.5 1.0 N A:GLY52 5.0 37.1 1.0 O A:HOH572 5.0 62.1 1.0

Fluorine binding site 2 out of 2 in the Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Difluorophenyl Diacylhydrazides: Potent Inhibitors of Serum- and Glucocorticoid-Inducible Kinase 1 (SGK1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.8 occ:1.00 F26 A:J4B401 0.0 33.8 1.0 C22 A:J4B401 1.3 29.4 1.0 C21 A:J4B401 2.3 29.6 1.0 C23 A:J4B401 2.4 28.6 1.0 N A:THR51 3.1 34.2 1.0 C A:GLY50 3.1 35.3 1.0 C A:THR51 3.3 41.1 1.0 O A:GLY50 3.4 32.5 1.0 CA A:THR51 3.4 35.0 1.0 O A:THR51 3.5 40.7 1.0 O B:HOH129 3.5 55.3 1.0 C20 A:J4B401 3.6 31.1 1.0 O A:HOH631 3.6 33.4 1.0 C18 A:J4B401 3.6 28.8 1.0 CG2 A:VAL57 3.6 28.8 1.0 N A:VAL57 3.7 25.1 1.0 CA A:GLY50 3.8 31.0 1.0 N A:GLY52 3.9 37.1 1.0 CA A:ARG56 3.9 27.9 1.0 C A:ARG56 4.0 30.6 1.0 C19 A:J4B401 4.1 28.4 1.0 CB A:VAL57 4.2 28.2 1.0 O A:GLY55 4.4 31.0 1.0 CA A:VAL57 4.5 24.6 1.0 O6 A:J4B401 4.6 27.4 1.0 N A:ARG56 4.6 28.9 1.0 CA A:GLY52 4.6 36.2 1.0 F25 A:J4B401 4.7 36.0 1.0 O A:HOH673 4.7 37.9 1.0 C A:GLY55 4.8 32.9 1.0 N A:GLY50 4.8 31.4 1.0 O A:ARG56 4.9 29.3 1.0 C17 A:J4B401 4.9 31.1 1.0 CB A:THR51 5.0 45.3 1.0

U.Graedler, U.Graedler. N/A N/A.