Chlorine in PDB 2g01: Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors

All present enzymatic activity of Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors:
2.7.1.37;

The structure of Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors, PDB code: 2g01 was solved by C.Abad-Zapatero, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.89 / 3.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	150.622, 150.622, 118.996, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors (pdb code 2g01). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors, PDB code: 2g01:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:60.9 occ:1.00 CL A:73Q901 0.0 60.9 1.0 C8 A:73Q901 1.7 60.9 1.0 C9 A:73Q901 2.7 60.9 1.0 C7 A:73Q901 2.8 60.9 1.0 SD A:MET108 3.1 65.5 1.0 CE A:MET108 3.8 65.5 1.0 C10 A:73Q901 4.0 60.9 1.0 C6 A:73Q901 4.0 60.9 1.0 CD1 A:LEU168 4.3 71.8 1.0 CG A:MET108 4.3 65.5 1.0 CD A:LYS55 4.5 80.3 1.0 C5 A:73Q901 4.6 60.9 1.0 CG2 A:VAL40 4.7 92.4 1.0 CB A:LEU168 4.8 71.8 1.0 CB A:LYS55 5.0 80.3 1.0

Chlorine binding site 2 out of 2 in the Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pyrazoloquinolones As Novel, Selective JNK1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:60.9 occ:1.00 CL B:73Q1001 0.0 60.9 1.0 C8 B:73Q1001 1.7 60.9 1.0 C9 B:73Q1001 2.7 60.9 1.0 C7 B:73Q1001 2.7 60.9 1.0 SD B:MET108 3.1 95.2 1.0 CD1 B:LEU168 3.3 73.4 1.0 CE B:MET108 3.5 95.2 1.0 CG B:MET108 3.8 95.2 1.0 C10 B:73Q1001 4.0 60.9 1.0 C6 B:73Q1001 4.0 60.9 1.0 CG B:LEU168 4.1 73.4 1.0 CB B:ALA53 4.4 62.7 1.0 C5 B:73Q1001 4.6 60.9 1.0 CG1 B:VAL40 4.6 0.0 1.0 CG2 B:VAL40 4.8 0.0 1.0

M.Liu, Z.Xin, J.E.Clampit, S.Wang, R.J.Gum, D.L.Haasch, J.M.Trevillyan, C.Abad-Zapatero, E.H.Fry, H.L.Sham, G.Liu. Synthesis and Sar of 1,9-Dihydro-9-Hydroxypyrazolo[3,4-B]Quinolin-4-Ones As Novel, Selective C-Jun N-Terminal Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 16 2590 2006.
ISSN: ISSN 0960-894X
PubMed: 16527482
DOI: 10.1016/J.BMCL.2006.02.046