Chlorine in PDB 3kck: A Novel Chemotype of Kinase Inhibitors

All present enzymatic activity of A Novel Chemotype of Kinase Inhibitors:
2.7.10.2;

The structure of A Novel Chemotype of Kinase Inhibitors, PDB code: 3kck was solved by H.J.Zuccola, T.Wang, M.W.Ledeboer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	95.156, 100.803, 67.621, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 29.6

The binding sites of Chlorine atom in the A Novel Chemotype of Kinase Inhibitors (pdb code 3kck). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the A Novel Chemotype of Kinase Inhibitors, PDB code: 3kck:

Chlorine binding site 1 out of 1 in the A Novel Chemotype of Kinase Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Novel Chemotype of Kinase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:50.9 occ:1.00 CL7 A:3KC1 0.0 50.9 1.0 C6 A:3KC1 1.7 30.6 1.0 C8 A:3KC1 2.6 30.1 1.0 C5 A:3KC1 2.6 24.7 1.0 C9 A:3KC1 2.9 23.3 1.0 N10 A:3KC1 3.0 25.0 1.0 CG2 A:VAL863 3.2 27.9 1.0 CE A:MET929 3.5 26.3 1.0 CG1 A:VAL863 3.7 29.5 1.0 C2 A:3KC1 3.8 28.9 1.0 C4 A:3KC1 3.9 27.7 1.0 CB A:LYS882 3.9 23.3 1.0 C25 A:3KC1 4.0 18.9 1.0 C11 A:3KC1 4.0 22.8 1.0 CD A:LYS882 4.0 24.1 1.0 CB A:VAL863 4.1 27.6 1.0 SD A:MET929 4.1 28.5 1.0 C3 A:3KC1 4.3 24.9 1.0 CG A:LYS882 4.4 23.3 1.0 C12 A:3KC1 4.5 25.3 1.0 C24 A:3KC1 4.6 18.6 1.0 O1 A:3KC1 4.9 27.0 1.0

T.Wang, M.W.Ledeboer, J.P.Duffy, A.C.Pierce, H.J.Zuccola, E.Block, D.Shlyakter, J.K.Hogan, Y.L.Bennani. A Novel Chemotype of Kinase Inhibitors: Discovery of 3,4-Ring Fused 7-Azaindoles and Deazapurines As Potent JAK2 Inhibitors. Bioorg.Med.Chem.Lett. V. 20 153 2010.
ISSN: ISSN 0960-894X
PubMed: 19945871
DOI: 10.1016/J.BMCL.2009.11.021