Chlorine in PDB 2hzi: Abl Kinase Domain in Complex with PD180970

All present enzymatic activity of Abl Kinase Domain in Complex with PD180970:
2.7.10.2;

The structure of Abl Kinase Domain in Complex with PD180970, PDB code: 2hzi was solved by S.W.Cowan-Jacob, G.Fendrich, J.Liebetanz, D.Fabbro, P.Manley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.65 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.475, 131.533, 56.459, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.4

The structure of Abl Kinase Domain in Complex with PD180970 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Abl Kinase Domain in Complex with PD180970 (pdb code 2hzi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Abl Kinase Domain in Complex with PD180970, PDB code: 2hzi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Abl Kinase Domain in Complex with PD180970


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Abl Kinase Domain in Complex with PD180970 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:18.9 occ:1.00 CL4 A:JIN600 0.0 18.9 1.0 C18 A:JIN600 1.7 17.8 1.0 C17 A:JIN600 2.6 17.9 1.0 C19 A:JIN600 2.8 16.1 1.0 C09 A:JIN600 3.1 15.8 1.0 N A:LYS271 3.6 15.8 1.0 C10 A:JIN600 3.6 14.7 1.0 CB A:LYS271 3.7 17.2 1.0 C A:VAL270 3.8 16.4 1.0 CG1 A:VAL256 3.8 18.2 1.0 C12 A:JIN600 3.8 15.4 1.0 CB A:ALA269 3.8 16.3 1.0 C A:ALA269 3.9 15.1 1.0 N A:VAL270 3.9 15.0 1.0 CG2 A:THR315 3.9 17.3 1.0 OG1 A:THR315 4.0 15.1 1.0 C16 A:JIN600 4.0 20.5 1.0 C20 A:JIN600 4.0 19.8 1.0 O A:ALA269 4.1 17.2 1.0 CA A:VAL270 4.1 16.9 1.0 CA A:LYS271 4.1 16.8 1.0 O A:ILE313 4.1 16.2 1.0 O14 A:JIN600 4.2 15.2 1.0 CG2 A:VAL256 4.4 18.1 1.0 O A:VAL270 4.4 17.6 1.0 CA A:ALA269 4.5 15.4 1.0 C01 A:JIN600 4.5 11.1 1.0 C15 A:JIN600 4.5 20.0 1.0 CB A:THR315 4.7 16.2 1.0 CB A:VAL256 4.7 18.8 1.0 N11 A:JIN600 4.7 15.5 1.0 CG A:LYS271 4.8 18.3 1.0 CD A:LYS271 4.9 19.1 1.0 C06 A:JIN600 5.0 12.0 1.0 N A:THR315 5.0 16.1 1.0

Chlorine binding site 2 out of 4 in the Abl Kinase Domain in Complex with PD180970


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Abl Kinase Domain in Complex with PD180970 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:23.2 occ:1.00 CL5 A:JIN600 0.0 23.2 1.0 C20 A:JIN600 1.8 19.8 1.0 C19 A:JIN600 2.7 16.1 1.0 C15 A:JIN600 2.8 20.0 1.0 C09 A:JIN600 3.1 15.8 1.0 N A:ASP381 3.5 17.2 1.0 CB A:ALA380 3.5 16.8 1.0 C12 A:JIN600 3.6 15.4 1.0 CA A:ALA380 3.6 17.3 1.0 C10 A:JIN600 3.7 14.7 1.0 OD1 A:ASP381 3.7 20.7 1.0 CD2 A:PHE382 3.7 23.8 1.0 O14 A:JIN600 3.8 15.2 1.0 C A:ALA380 4.0 17.8 1.0 CB A:VAL299 4.0 17.0 1.0 CG2 A:VAL299 4.0 17.2 1.0 C18 A:JIN600 4.1 17.8 1.0 C16 A:JIN600 4.1 20.5 1.0 N A:PHE382 4.1 17.6 1.0 CG1 A:VAL299 4.2 18.4 1.0 CE2 A:PHE382 4.2 28.7 1.0 CD1 A:LEU370 4.5 15.5 1.0 N11 A:JIN600 4.5 15.5 1.0 CA A:ASP381 4.6 18.4 1.0 C01 A:JIN600 4.6 11.1 1.0 C17 A:JIN600 4.6 17.9 1.0 CG A:PHE382 4.6 22.8 1.0 C A:ASP381 4.7 18.4 1.0 CG A:ASP381 4.8 19.3 1.0 CB A:PHE382 4.8 18.9 1.0 N A:ALA380 4.9 15.6 1.0 C06 A:JIN600 4.9 12.0 1.0

Chlorine binding site 3 out of 4 in the Abl Kinase Domain in Complex with PD180970


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Abl Kinase Domain in Complex with PD180970 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:29.9 occ:1.00 CL4 B:JIN600 0.0 29.9 1.0 C18 B:JIN600 1.8 27.8 1.0 C17 B:JIN600 2.7 28.7 1.0 C19 B:JIN600 2.7 25.9 1.0 C09 B:JIN600 3.1 24.6 1.0 C10 B:JIN600 3.6 24.7 1.0 N B:LYS271 3.6 32.5 1.0 CB B:LYS271 3.8 34.5 1.0 CB B:ALA269 3.8 29.7 1.0 C12 B:JIN600 3.8 25.3 1.0 CG1 B:VAL256 3.8 32.8 1.0 C B:VAL270 3.9 31.2 1.0 C B:ALA269 3.9 29.3 1.0 N B:VAL270 3.9 30.3 1.0 OG1 B:THR315 3.9 24.1 1.0 O B:ALA269 4.0 29.3 1.0 C20 B:JIN600 4.0 27.4 1.0 C16 B:JIN600 4.0 27.3 1.0 CG2 B:THR315 4.1 25.6 1.0 O14 B:JIN600 4.1 25.2 1.0 CA B:VAL270 4.1 31.1 1.0 CA B:LYS271 4.1 34.4 1.0 O B:ILE313 4.2 26.3 1.0 CG2 B:VAL256 4.4 33.6 1.0 CA B:ALA269 4.5 29.6 1.0 O B:VAL270 4.5 31.2 1.0 C01 B:JIN600 4.5 22.2 1.0 C15 B:JIN600 4.5 28.4 1.0 CB B:THR315 4.7 24.6 1.0 N11 B:JIN600 4.7 22.7 1.0 CB B:VAL256 4.7 33.7 1.0 CG B:LYS271 5.0 37.1 1.0 N B:THR315 5.0 25.4 1.0 C06 B:JIN600 5.0 22.1 1.0

Chlorine binding site 4 out of 4 in the Abl Kinase Domain in Complex with PD180970


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Abl Kinase Domain in Complex with PD180970 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:33.0 occ:1.00 CL5 B:JIN600 0.0 33.0 1.0 C20 B:JIN600 1.7 27.4 1.0 C15 B:JIN600 2.7 28.4 1.0 C19 B:JIN600 2.7 25.9 1.0 C09 B:JIN600 3.1 24.6 1.0 N B:ASP381 3.5 23.8 1.0 CB B:ALA380 3.6 24.3 1.0 CD2 B:PHE382 3.6 34.0 1.0 CA B:ALA380 3.6 22.7 1.0 OD1 B:ASP381 3.6 26.9 1.0 C12 B:JIN600 3.7 25.3 1.0 C10 B:JIN600 3.7 24.7 1.0 CG2 B:VAL299 3.8 21.1 1.0 CB B:VAL299 3.8 21.0 1.0 O14 B:JIN600 3.9 25.2 1.0 CG1 B:VAL299 3.9 23.6 1.0 C18 B:JIN600 4.0 27.8 1.0 C16 B:JIN600 4.0 27.3 1.0 C B:ALA380 4.0 23.3 1.0 CE2 B:PHE382 4.1 35.3 1.0 N B:PHE382 4.2 26.5 1.0 C17 B:JIN600 4.5 28.7 1.0 CG B:PHE382 4.5 30.7 1.0 CD1 B:LEU370 4.6 24.3 1.0 CA B:ASP381 4.6 24.6 1.0 N11 B:JIN600 4.6 22.7 1.0 C01 B:JIN600 4.6 22.2 1.0 CG B:ASP381 4.7 25.4 1.0 C B:ASP381 4.8 25.3 1.0 CB B:PHE382 4.8 29.5 1.0 N B:ALA380 4.9 20.3 1.0

S.W.Cowan-Jacob, G.Fendrich, A.Floersheimer, P.Furet, J.Liebetanz, G.Rummel, P.Rheinberger, M.Centeleghe, D.Fabbro, P.W.Manley. Structural Biology Contributions to the Discovery of Drugs to Treat Chronic Myelogenous Leukaemia. Acta Crystallogr.,Sect.D V. 63 80 2007.
ISSN: ISSN 0907-4449
PubMed: 17164530
DOI: 10.1107/S0907444906047287