Chlorine in PDB 3l1s: 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3

All present enzymatic activity of 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3:
2.7.11.26;

The structure of 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3, PDB code: 3l1s was solved by T.E.Haar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.18 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.600, 84.800, 178.000, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 23.2

The binding sites of Chlorine atom in the 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3 (pdb code 3l1s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3, PDB code: 3l1s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl421 b:63.3 occ:1.00 CL23 A:Z92421 0.0 63.3 1.0 C22 A:Z92421 1.7 54.5 1.0 C21 A:Z92421 2.6 51.9 1.0 C24 A:Z92421 2.7 47.2 1.0 NH2 A:ARG141 3.3 43.6 1.0 CD A:ARG141 3.4 41.1 1.0 C20 A:Z92421 3.9 48.3 1.0 CZ A:ARG141 4.0 50.1 1.0 NE A:ARG141 4.0 37.0 1.0 C25 A:Z92421 4.0 44.2 1.0 O A:ILE62 4.1 44.5 1.0 CG2 A:THR138 4.3 16.7 1.0 O A:HOH434 4.3 36.9 1.0 C19 A:Z92421 4.4 45.8 1.0 O A:HOH429 4.5 34.9 1.0 CG A:ARG141 4.6 27.2 1.0 O A:HOH573 4.7 40.5 1.0 O A:PRO136 4.7 34.4 1.0

Chlorine binding site 2 out of 2 in the 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl422 b:47.8 occ:1.00 CL23 B:Z92422 0.0 47.8 1.0 C22 B:Z92422 1.7 44.1 1.0 C24 B:Z92422 2.7 42.7 1.0 C21 B:Z92422 2.7 40.2 1.0 NH2 B:ARG141 3.2 55.5 1.0 CD B:ARG141 3.6 49.6 1.0 C25 B:Z92422 3.9 40.8 1.0 O B:ILE62 3.9 41.2 1.0 C20 B:Z92422 4.0 38.1 1.0 CZ B:ARG141 4.0 63.9 1.0 NE B:ARG141 4.1 47.5 1.0 CG2 B:THR138 4.4 26.9 1.0 C19 B:Z92422 4.4 40.0 1.0 O B:HOH475 4.5 40.9 1.0 CG B:ARG141 4.8 39.1 1.0 O B:HOH571 4.9 31.9 1.0 O B:PRO136 4.9 20.8 1.0 NH1 B:ARG141 5.0 60.7 1.0

M.Arnost, A.Pierce, E.T.Haar, D.Lauffer, J.Madden, K.Tanner, J.Green. 3-Aryl-4-(Arylhydrazono)-1H-Pyrazol-5-Ones: Highly Ligand Efficient and Potent Inhibitors of GSK3BETA. Bioorg.Med.Chem.Lett. V. 20 1661 2010.
ISSN: ISSN 0960-894X
PubMed: 20138514
DOI: 10.1016/J.BMCL.2010.01.072