Chlorine in PDB 4xli: Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib

All present enzymatic activity of Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib:
2.7.10.2;

The structure of Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib, PDB code: 4xli was solved by B.H.Ha, T.J.Boggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.50 / 2.50
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	109.688, 109.688, 121.520, 90.00, 90.00, 120.00
R / Rfree (%)	15.4 / 20.5

The structure of Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib (pdb code 4xli). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib, PDB code: 4xli:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:87.5 occ:1.00 CL A:1N1601 0.0 87.5 1.0 C5 A:1N1601 1.8 56.7 1.0 C6 A:1N1601 2.8 50.8 1.0 C4 A:1N1601 2.8 52.1 1.0 N2 A:1N1601 3.0 47.6 1.0 N A:LYS317 3.6 62.5 1.0 CB A:LYS317 3.6 67.1 1.0 C3 A:1N1601 3.6 43.2 1.0 O A:ILE359 3.6 58.0 1.0 O A:ALA315 3.6 56.3 1.0 OG1 A:THR361 3.7 53.0 1.0 C A:ALA315 3.8 55.9 1.0 CG2 A:THR361 3.9 48.0 1.0 N A:VAL316 3.9 56.3 1.0 C A:VAL316 4.0 63.2 1.0 O A:1N1601 4.0 48.5 1.0 CB A:ALA315 4.0 51.3 1.0 C7 A:1N1601 4.1 44.6 1.0 CA A:VAL316 4.1 59.7 1.0 CA A:LYS317 4.2 63.5 1.0 C9 A:1N1601 4.2 46.1 1.0 N A:THR361 4.3 48.0 1.0 CB A:THR361 4.3 50.1 1.0 C A:ILE359 4.4 57.0 1.0 C2 A:1N1601 4.5 42.8 1.0 CA A:ALA315 4.6 55.3 1.0 C8 A:1N1601 4.6 49.6 1.0 O A:VAL316 4.7 70.4 1.0 CG A:LYS317 4.8 74.9 1.0 CA A:VAL360 4.8 51.2 1.0 C A:VAL360 4.8 49.2 1.0 CG1 A:VAL302 4.8 80.1 1.0 CD A:LYS317 4.9 75.7 1.0 CA A:THR361 4.9 49.4 1.0 N A:VAL360 4.9 54.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:83.8 occ:1.00 CL B:1N1600 0.0 83.8 1.0 C5 B:1N1600 1.8 54.4 1.0 C4 B:1N1600 2.7 52.7 1.0 C6 B:1N1600 2.8 49.2 1.0 N2 B:1N1600 2.9 54.7 1.0 OG1 B:THR361 3.4 50.0 1.0 CG2 B:THR361 3.5 57.6 1.0 C3 B:1N1600 3.6 50.9 1.0 O B:ILE359 3.6 50.1 1.0 O B:ALA315 3.7 54.2 1.0 CB B:LYS317 3.7 65.9 1.0 N B:LYS317 3.7 64.4 1.0 C B:ALA315 3.9 62.0 1.0 CB B:THR361 4.0 51.2 1.0 C7 B:1N1600 4.0 47.4 1.0 O B:1N1600 4.0 66.9 1.0 N B:VAL316 4.1 61.3 1.0 C9 B:1N1600 4.1 47.7 1.0 N B:THR361 4.1 54.5 1.0 CB B:ALA315 4.1 59.6 1.0 C B:VAL316 4.1 66.3 1.0 CA B:VAL316 4.3 65.2 1.0 CA B:LYS317 4.3 65.9 1.0 C B:ILE359 4.5 55.0 1.0 C2 B:1N1600 4.5 43.1 1.0 C8 B:1N1600 4.6 47.2 1.0 CA B:ALA315 4.6 61.3 1.0 CA B:THR361 4.7 52.6 1.0 CA B:VAL360 4.7 56.6 1.0 C B:VAL360 4.7 50.8 1.0 O B:VAL316 4.8 67.3 1.0 CG2 B:ILE359 4.9 54.5 1.0 CG B:LYS317 5.0 68.6 1.0 N B:VAL360 5.0 53.7 1.0 CD B:LYS317 5.0 73.7 1.0

B.H.Ha, M.A.Simpson, A.J.Koleske, T.J.Boggon. Crystal Structure of ABL2/Arg Kinase in Complex with Dasatinib Acta Crystallogr.,Sect.F 2015.
ISSN: ESSN 2053-230X