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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 7pue

Go back to Chlorine Binding Sites List in 7pue
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 7pue

Go back to Chlorine Binding Sites List in 7pue
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

Reference:

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
Page generated: Fri Dec 17 08:55:53 2021

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