Chlorine in PDB 3pa3: X-Ray Crystal Structure of Compound 70 Bound to Human CHK1 Kinase Domain

All present enzymatic activity of X-Ray Crystal Structure of Compound 70 Bound to Human CHK1 Kinase Domain:
2.7.11.1;

The structure of X-Ray Crystal Structure of Compound 70 Bound to Human CHK1 Kinase Domain, PDB code: 3pa3 was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.00 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.910, 65.890, 58.180, 90.00, 94.26, 90.00
R / Rfree (%)	19.3 / 21.3

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Compound 70 Bound to Human CHK1 Kinase Domain (pdb code 3pa3). 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 X-Ray Crystal Structure of Compound 70 Bound to Human CHK1 Kinase Domain, PDB code: 3pa3:

Chlorine binding site 1 out of 1 in the X-Ray Crystal Structure of Compound 70 Bound to Human CHK1 Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Compound 70 Bound to Human CHK1 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:36.1 occ:1.00 CL24 A:C701 0.0 36.1 1.0 C21 A:C701 1.8 31.4 1.0 C20 A:C701 2.7 31.4 1.0 C22 A:C701 2.7 28.1 1.0 O A:HOH514 3.3 59.6 1.0 O A:HOH399 3.5 35.6 1.0 O A:HOH421 3.8 42.8 1.0 C19 A:C701 4.0 27.3 1.0 C23 A:C701 4.0 25.4 1.0 O A:HOH457 4.1 40.7 1.0 O A:HOH459 4.3 50.8 1.0 C11 A:C701 4.5 24.6 1.0 OE1 A:GLN13 4.6 74.9 1.0 O A:SER88 4.7 24.0 1.0

L.Zhao, Y.Zhang, C.Dai, T.Guzi, D.Wiswell, W.Seghezzi, D.Parry, T.Fischmann, M.A.Siddiqui. Design, Synthesis and Sar of Thienopyridines As Potent CHK1 Inhibitors. Bioorg.Med.Chem.Lett. V. 20 7216 2010.
ISSN: ISSN 0960-894X
PubMed: 21074424
DOI: 10.1016/J.BMCL.2010.10.105