Chlorine in PDB 2gqg: X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain

All present enzymatic activity of X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain:
2.7.10.2;

The structure of X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain, PDB code: 2gqg was solved by H.E.Klei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.192, 105.192, 111.100, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 27.3

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain (pdb code 2gqg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain, PDB code: 2gqg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl 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 Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:42.7 occ:1.00 CL A:1N1501 0.0 42.7 1.0 C5 A:1N1501 1.7 30.6 1.0 C6 A:1N1501 2.7 30.2 1.0 C4 A:1N1501 2.7 27.2 1.0 N2 A:1N1501 3.0 25.1 1.0 O A:ILE313 3.2 21.9 1.0 N A:LYS271 3.4 34.0 1.0 CB A:LYS271 3.5 37.3 1.0 C3 A:1N1501 3.6 24.6 1.0 O A:1N1501 3.7 26.4 1.0 C A:VAL270 3.7 32.1 1.0 O A:ALA269 3.9 30.8 1.0 OG1 A:THR315 3.9 15.1 1.0 C A:ALA269 3.9 30.7 1.0 N A:VAL270 3.9 30.5 1.0 CA A:VAL270 4.0 29.9 1.0 C7 A:1N1501 4.0 26.3 1.0 CA A:LYS271 4.0 35.6 1.0 C9 A:1N1501 4.0 24.1 1.0 CG2 A:THR315 4.1 17.7 1.0 CB A:ALA269 4.2 31.4 1.0 C A:ILE313 4.2 22.7 1.0 O A:VAL270 4.3 31.9 1.0 C8 A:1N1501 4.5 24.6 1.0 N A:THR315 4.5 17.2 1.0 CB A:THR315 4.6 19.0 1.0 CG A:LYS271 4.7 39.5 1.0 C2 A:1N1501 4.7 24.1 1.0 CA A:ALA269 4.7 30.3 1.0 CG2 A:ILE313 4.8 17.6 1.0 CB A:ILE313 4.8 22.2 1.0 CD A:LYS271 4.8 42.4 1.0 CA A:ILE314 4.9 19.6 1.0 CG1 A:VAL256 4.9 48.6 1.0 C A:ILE314 5.0 19.3 1.0 N A:ILE314 5.0 20.8 1.0

Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:35.9 occ:1.00 CL B:1N1502 0.0 35.9 1.0 C5 B:1N1502 1.7 21.6 1.0 C6 B:1N1502 2.7 21.5 1.0 C4 B:1N1502 2.7 21.4 1.0 N2 B:1N1502 3.0 20.0 1.0 O B:ILE313 3.4 21.0 1.0 N B:LYS271 3.4 27.4 1.0 C3 B:1N1502 3.5 22.3 1.0 O B:ALA269 3.6 23.6 1.0 CB B:LYS271 3.6 30.1 1.0 O B:1N1502 3.7 23.9 1.0 C B:ALA269 3.8 23.4 1.0 C B:VAL270 3.8 26.5 1.0 CG2 B:THR315 3.9 15.0 1.0 C7 B:1N1502 4.0 16.9 1.0 N B:VAL270 4.0 24.0 1.0 CB B:ALA269 4.0 20.0 1.0 OG1 B:THR315 4.0 17.1 1.0 C9 B:1N1502 4.0 19.8 1.0 CA B:VAL270 4.0 23.9 1.0 CA B:LYS271 4.1 29.6 1.0 C B:ILE313 4.4 23.0 1.0 C8 B:1N1502 4.5 18.1 1.0 CA B:ALA269 4.5 23.4 1.0 N B:THR315 4.5 20.3 1.0 CB B:THR315 4.5 19.5 1.0 O B:VAL270 4.6 27.5 1.0 C2 B:1N1502 4.6 20.8 1.0 CG1 B:VAL256 4.6 46.5 1.0 CG2 B:ILE313 4.9 20.9 1.0 CG B:LYS271 4.9 30.3 1.0 CB B:ILE313 4.9 22.4 1.0 CA B:ILE314 5.0 19.6 1.0

J.S.Tokarski, J.Newitt, C.Y.J.Chang, J.D.Cheng, M.Wittekind, S.E.Kiefer, K.Kish, F.Y.F.Lee, R.Borzilerri, L.J.Lombardo, D.Xie, Y.Zhang, H.E.Klei. The Structure of Dasatinib (Bms-354825) Bound to Activated Abl Kinase Domain Elucidates Its Inhibitory Activity Against Imatinib-Resistant Abl Mutants Cancer Res. V. 66 5790 2006.
ISSN: ISSN 0008-5472
PubMed: 16740718
DOI: 10.1158/0008-5472.CAN-05-4187