Chlorine in PDB 3k5v: Structure of Abl Kinase in Complex with Imatinib and Gnf-2

All present enzymatic activity of Structure of Abl Kinase in Complex with Imatinib and Gnf-2:
2.7.10.2;

The structure of Structure of Abl Kinase in Complex with Imatinib and Gnf-2, PDB code: 3k5v was solved by S.W.Cowan-Jacob, G.Fendrich, G.Rummel, A.Strauss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.95 / 1.74
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.070, 65.268, 66.259, 72.82, 80.25, 84.86
R / Rfree (%)	19.9 / 23.1

The structure of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2 (pdb code 3k5v). 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 Structure of Abl Kinase in Complex with Imatinib and Gnf-2, PDB code: 3k5v:

Chlorine binding site 1 out of 1 in the Structure of Abl Kinase in Complex with Imatinib and Gnf-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Abl Kinase in Complex with Imatinib and Gnf-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5 b:33.4 occ:1.00 O A:HOH679 2.8 50.6 1.0 O A:HOH660 3.0 50.1 1.0 O A:HOH643 3.2 35.0 1.0 N A:ILE379 3.2 18.5 1.0 C50 A:STI2 3.7 22.6 1.0 CA A:PHE378 3.7 20.1 1.0 CD2 A:PHE378 3.7 25.8 1.0 O A:ILE379 3.9 21.9 1.0 C A:PHE378 4.0 19.2 1.0 CG1 A:ILE379 4.0 17.0 0.3 CB A:PHE378 4.2 20.2 1.0 CA A:ILE379 4.2 19.6 0.7 CB A:ILE379 4.2 19.1 0.7 CA A:ILE379 4.3 18.8 0.3 C54 A:STI2 4.3 24.2 1.0 CG A:PHE378 4.4 22.7 1.0 O A:ASN377 4.4 24.4 1.0 N51 A:STI2 4.4 22.3 1.0 CG1 A:ILE379 4.5 23.0 0.7 C A:ILE379 4.5 19.0 1.0 C49 A:STI2 4.6 22.4 1.0 CB A:ILE379 4.6 18.4 0.3 CE2 A:PHE378 4.7 28.1 1.0 CD1 A:ILE379 4.8 23.5 0.7 N A:PHE378 4.9 20.8 1.0

J.Zhang, F.J.Adrian, W.Jahnke, S.W.Cowan-Jacob, A.G.Li, R.E.Iacob, T.Sim, J.Powers, C.Dierks, F.Sun, G.R.Guo, Q.Ding, B.Okram, Y.Choi, A.Wojciechowski, X.Deng, G.Liu, G.Fendrich, A.Strauss, N.Vajpai, S.Grzesiek, T.Tuntland, Y.Liu, B.Bursulaya, M.Azam, P.W.Manley, J.R.Engen, G.Q.Daley, M.Warmuth, N.S.Gray. Targeting Bcr-Abl By Combining Allosteric with Atp-Binding-Site Inhibitors. Nature V. 463 501 2010.
ISSN: ISSN 0028-0836
PubMed: 20072125
DOI: 10.1038/NATURE08675