Chlorine in PDB 1m52: Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955

All present enzymatic activity of Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955:
2.7.1.112;

The structure of Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955, PDB code: 1m52 was solved by B.Nagar, W.Bornmann, P.Pellicena, T.Schindler, D.Veach, W.T.Miller, B.Clarkson, J.Kuriyan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.25 / 2.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	115.848, 125.708, 56.718, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 25.4

The binding sites of Chlorine atom in the Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955 (pdb code 1m52). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955, PDB code: 1m52:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955


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 the C-Abl Kinase Domain in Complex with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl119 b:43.1 occ:1.00 CL1 A:P17119 0.0 43.1 1.0 C23 A:P17119 1.8 42.4 1.0 C24 A:P17119 2.7 41.7 1.0 C22 A:P17119 2.8 42.0 1.0 C17 A:P17119 3.2 40.8 1.0 CB A:ALA380 3.6 30.1 1.0 CD2 A:PHE382 3.6 30.3 1.0 CA A:ALA380 3.6 31.8 1.0 N A:ASP381 3.6 35.7 1.0 C16 A:P17119 3.7 40.3 1.0 C18 A:P17119 3.8 40.9 1.0 CE2 A:PHE382 4.0 29.7 1.0 O21 A:P17119 4.0 41.4 1.0 C25 A:P17119 4.1 41.1 1.0 C A:ALA380 4.1 33.6 1.0 OD1 A:ASP381 4.1 48.7 1.0 C27 A:P17119 4.1 42.9 1.0 CG2 A:VAL299 4.2 27.6 1.0 CD2 A:LEU370 4.2 21.7 1.0 CB A:VAL299 4.2 28.2 1.0 N A:PHE382 4.3 40.1 1.0 CG1 A:VAL299 4.4 28.2 1.0 CG A:PHE382 4.5 34.0 1.0 C26 A:P17119 4.6 42.2 1.0 C13 A:P17119 4.7 38.8 1.0 CA A:ASP381 4.7 38.0 1.0 N19 A:P17119 4.7 40.8 1.0 N A:ALA380 4.9 29.4 1.0 CB A:PHE382 4.9 36.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955


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 the C-Abl Kinase Domain in Complex with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl119 b:46.4 occ:1.00 CL2 A:P17119 0.0 46.4 1.0 C27 A:P17119 1.8 42.9 1.0 C26 A:P17119 2.7 42.2 1.0 C22 A:P17119 2.8 42.0 1.0 C17 A:P17119 3.2 40.8 1.0 N A:LYS271 3.3 44.9 1.0 CB A:LYS271 3.5 43.5 1.0 CG1 A:VAL256 3.6 43.7 1.0 C16 A:P17119 3.7 40.3 1.0 CA A:LYS271 3.7 48.1 1.0 C A:VAL270 3.8 43.5 1.0 OG1 A:THR315 3.8 49.2 1.0 C18 A:P17119 3.8 40.9 1.0 C A:ALA269 4.0 43.2 1.0 N A:VAL270 4.0 42.9 1.0 O21 A:P17119 4.0 41.4 1.0 CB A:ALA269 4.0 43.9 1.0 O A:ALA269 4.1 42.1 1.0 C25 A:P17119 4.1 41.1 1.0 O A:ILE313 4.1 42.8 1.0 C23 A:P17119 4.1 42.4 1.0 CA A:VAL270 4.2 43.4 1.0 CG2 A:VAL256 4.3 40.5 1.0 CG2 A:THR315 4.4 48.3 1.0 O A:VAL270 4.4 43.5 1.0 CB A:VAL256 4.5 45.0 1.0 CG A:LYS271 4.6 41.2 1.0 C24 A:P17119 4.6 41.7 1.0 CA A:ALA269 4.7 43.3 1.0 C13 A:P17119 4.7 38.8 1.0 N19 A:P17119 4.7 40.8 1.0 CB A:THR315 4.8 48.2 1.0 CD A:LYS271 5.0 41.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl120 b:29.7 occ:1.00 CL1 B:P17120 0.0 29.7 1.0 C23 B:P17120 1.8 29.7 1.0 C24 B:P17120 2.7 30.3 1.0 C22 B:P17120 2.8 29.6 1.0 C17 B:P17120 3.1 27.1 1.0 CG1 B:VAL256 3.4 22.7 1.0 C16 B:P17120 3.6 26.0 1.0 N B:LYS271 3.6 29.6 1.0 CB B:LYS271 3.8 31.5 1.0 OG1 B:THR315 3.8 20.6 1.0 C B:VAL270 3.8 29.2 1.0 C18 B:P17120 3.8 27.8 1.0 CB B:ALA269 3.9 27.3 1.0 C B:ALA269 3.9 27.4 1.0 O B:ALA269 4.0 26.5 1.0 N B:VAL270 4.0 27.4 1.0 C25 B:P17120 4.0 31.5 1.0 CA B:LYS271 4.1 33.4 1.0 O21 B:P17120 4.1 27.9 1.0 C27 B:P17120 4.1 30.3 1.0 CA B:VAL270 4.2 27.3 1.0 O B:ILE313 4.2 25.3 1.0 O B:VAL270 4.3 30.2 1.0 CG2 B:THR315 4.3 22.3 1.0 CG2 B:VAL256 4.4 24.1 1.0 CB B:VAL256 4.5 26.8 1.0 CA B:ALA269 4.5 27.0 1.0 C13 B:P17120 4.6 25.7 1.0 C26 B:P17120 4.6 29.2 1.0 N19 B:P17120 4.7 28.2 1.0 CB B:THR315 4.7 22.6 1.0 CG B:LYS271 4.9 34.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the C-Abl Kinase Domain in Complex with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl120 b:32.9 occ:1.00 CL2 B:P17120 0.0 32.9 1.0 C27 B:P17120 1.8 30.3 1.0 C26 B:P17120 2.7 29.2 1.0 C22 B:P17120 2.8 29.6 1.0 C17 B:P17120 3.2 27.1 1.0 CB B:ALA380 3.4 25.0 1.0 CA B:ALA380 3.5 25.6 1.0 N B:ASP381 3.6 29.7 1.0 CD2 B:PHE382 3.6 29.0 1.0 C16 B:P17120 3.7 26.0 1.0 C18 B:P17120 3.8 27.8 1.0 OD1 B:ASP381 3.9 47.7 1.0 CG2 B:VAL299 3.9 21.6 1.0 C B:ALA380 4.0 26.2 1.0 O21 B:P17120 4.0 27.9 1.0 CE2 B:PHE382 4.1 29.8 1.0 C25 B:P17120 4.1 31.5 1.0 CB B:VAL299 4.1 20.5 1.0 C23 B:P17120 4.1 29.7 1.0 CG1 B:VAL299 4.2 23.2 1.0 N B:PHE382 4.3 32.8 1.0 CD2 B:LEU370 4.3 19.9 1.0 CG B:PHE382 4.6 30.2 1.0 C24 B:P17120 4.6 30.3 1.0 CA B:ASP381 4.7 33.5 1.0 N19 B:P17120 4.7 28.2 1.0 C13 B:P17120 4.8 25.7 1.0 N B:ALA380 4.8 24.3 1.0 CB B:PHE382 4.9 32.2 1.0 CG B:ASP381 4.9 41.5 1.0 C B:ASP381 5.0 34.3 1.0

B.Nagar, W.Bornmann, P.Pellicena, T.Schindler, D.Veach, W.T.Miller, B.Clarkson, J.Kuriyan. Crystal Structures of the Kinase Domain of C-Abl in Complex with the Small Molecule Inhibitors PD173955 and Imatinib (Sti-571) Cancer Res. V. 62 4236 2002.
ISSN: ISSN 0008-5472
PubMed: 12154025