Chlorine in PDB 7pue: Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A

All present enzymatic activity of Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A:
2.7.11.1;

The structure of Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A, PDB code: 7pue was solved by M.K.Dreyer, N.Halland, M.Nazare, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.73 / 2.51
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.445, 92.445, 172.033, 90, 90, 120
R / Rfree (%)	21.4 / 24.9

The binding sites of Chlorine atom in the Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A (pdb code 7pue). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A, PDB code: 7pue:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:86.2 occ:1.00 CL1 A:86H503 0.0 86.2 1.0 C24 A:86H503 1.7 85.6 1.0 C23 A:86H503 2.7 85.5 1.0 C25 A:86H503 2.8 84.8 1.0 CL2 A:86H503 2.9 86.5 1.0 CD1 A:PHE174 3.5 105.2 1.0 CD1 A:LEU162 3.7 89.6 1.0 CG A:PHE174 3.8 104.4 1.0 CD2 A:LEU162 4.0 89.2 1.0 C22 A:86H503 4.0 83.9 1.0 CB A:PHE174 4.0 103.7 1.0 CE1 A:PHE174 4.1 105.8 1.0 C26 A:86H503 4.1 84.2 1.0 CE A:LYS152 4.1 126.5 1.0 CG A:LEU162 4.3 88.9 1.0 CG A:LYS152 4.4 120.0 1.0 CD2 A:LEU176 4.5 92.2 1.0 CD A:LYS152 4.5 123.4 1.0 C27 A:86H503 4.5 84.0 1.0 CB A:LEU162 4.6 87.9 1.0 CD2 A:PHE174 4.6 105.1 1.0 CZ A:PHE174 4.8 105.5 1.0 CB A:LEU243 4.9 98.2 1.0

Chlorine binding site 2 out of 2 in the Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Serum and Glucocorticoid-Regulated Kinase 1 in Complex with Pyrazolopyridine Inhibitor 3A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:86.5 occ:1.00 CL2 A:86H503 0.0 86.5 1.0 C23 A:86H503 1.7 85.5 1.0 C24 A:86H503 2.6 85.6 1.0 C22 A:86H503 2.8 83.9 1.0 CL1 A:86H503 2.9 86.2 1.0 O20 A:86H503 3.1 82.4 1.0 S19 A:86H503 3.2 82.2 1.0 CB A:CYS244 3.6 106.5 1.0 NZ A:LYS127 3.7 121.5 1.0 N A:CYS244 3.8 102.8 1.0 CD A:LYS127 3.8 117.3 1.0 C25 A:86H503 4.0 84.8 1.0 CB A:LEU243 4.0 98.2 1.0 C27 A:86H503 4.1 84.0 1.0 N18 A:86H503 4.1 80.4 1.0 CE A:LYS127 4.1 119.8 1.0 CA A:CYS244 4.2 104.9 1.0 C A:LEU243 4.3 101.1 1.0 CD2 A:PHE174 4.4 105.1 1.0 CG A:PHE174 4.4 104.4 1.0 O A:CYS244 4.5 106.5 1.0 C26 A:86H503 4.5 84.2 1.0 O21 A:86H503 4.6 82.3 1.0 CE2 A:PHE174 4.7 105.8 1.0 CA A:LEU243 4.7 98.3 1.0 C16 A:86H503 4.7 77.9 1.0 C15 A:86H503 4.7 78.6 1.0 CD1 A:PHE174 4.8 105.2 1.0 CB A:PHE174 4.8 103.7 1.0 C A:CYS244 4.8 106.3 1.0

N.Halland, F.Schmidt, T.Weiss, Z.Li, J.Czech, J.Saas, D.Ding-Pfennigdorff, M.K.Dreyer, C.Strubing, M.Nazare. Rational Design of Highly Potent, Selective and Bioavailable SGK1 Protein Kinase Inhibitors For the Treatment of Osteoarthritis J.Med.Chem. 2021.
ISSN: ISSN 0022-2623