Chlorine in PDB 7n9g: Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib

All present enzymatic activity of Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib:
2.7.10.2;

The structure of Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib, PDB code: 7n9g was solved by D.J.Miller, T.Xie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.70 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	69.933, 166.879, 186.817, 90, 90, 90
R / Rfree (%)	21.7 / 25.1

The binding sites of Chlorine atom in the Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib (pdb code 7n9g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib, PDB code: 7n9g:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib


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 Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:45.2 occ:1.00 CL A:1N1602 0.0 45.2 1.0 C5 A:1N1602 1.7 41.0 1.0 C4 A:1N1602 2.7 41.2 1.0 C6 A:1N1602 2.7 41.5 1.0 N2 A:1N1602 2.9 42.4 1.0 C3 A:1N1602 3.3 39.1 1.0 O A:1N1602 3.5 39.9 1.0 CB A:ALA399 3.5 41.5 1.0 CA A:ALA399 3.6 42.5 1.0 OD1 A:ASP400 3.7 52.0 1.0 N A:ASP400 3.7 47.8 1.0 CG1 A:VAL318 3.8 39.9 1.0 CB A:VAL318 3.9 39.3 1.0 C7 A:1N1602 4.0 40.6 1.0 CG2 A:VAL318 4.0 38.5 1.0 C9 A:1N1602 4.0 39.2 1.0 C A:ALA399 4.1 43.7 1.0 CD1 A:LEU389 4.3 38.1 1.0 C2 A:1N1602 4.3 38.8 1.0 C8 A:1N1602 4.5 42.7 1.0 N A:PHE401 4.7 56.1 1.0 C1 A:1N1602 4.8 36.5 1.0 CG A:ASP400 4.8 54.7 1.0 CG2 A:THR334 4.9 42.9 1.0 CA A:ASP400 4.9 51.2 1.0 N A:ALA399 5.0 40.3 1.0 OG1 A:THR334 5.0 40.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib


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 Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:47.3 occ:1.00 CL B:1N1602 0.0 47.3 1.0 C5 B:1N1602 1.7 41.8 1.0 C4 B:1N1602 2.7 41.2 1.0 C6 B:1N1602 2.7 42.7 1.0 N2 B:1N1602 2.9 39.7 1.0 CB B:ALA399 3.4 45.0 1.0 C3 B:1N1602 3.4 38.2 1.0 O B:1N1602 3.5 45.1 1.0 CG1 B:VAL318 3.9 41.2 1.0 CA B:ALA399 3.9 42.9 1.0 CB B:VAL318 4.0 41.7 1.0 C7 B:1N1602 4.0 40.4 1.0 C9 B:1N1602 4.0 38.7 1.0 N B:ASP400 4.1 50.1 1.0 CG2 B:VAL318 4.2 40.0 1.0 CD1 B:LEU389 4.3 40.7 1.0 C2 B:1N1602 4.5 40.9 1.0 C8 B:1N1602 4.5 41.0 1.0 C B:ALA399 4.6 46.1 1.0 CE B:MET309 4.6 44.0 1.0 CE2 B:PHE401 4.8 51.3 1.0 OE2 B:GLU305 4.9 47.2 1.0 CG2 B:THR334 4.9 40.7 1.0 C1 B:1N1602 4.9 41.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib


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 Abl 1B Kinase Domain in Complex with Dasatinib and Imatinib within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:95.2 occ:1.00 CL C:1N1602 0.0 95.2 1.0 C5 C:1N1602 1.7 86.1 1.0 C6 C:1N1602 2.7 87.1 1.0 C4 C:1N1602 2.7 82.5 1.0 N2 C:1N1602 3.0 82.4 1.0 C3 C:1N1602 3.4 77.3 1.0 CB C:ALA399 3.5 80.9 1.0 O C:1N1602 3.5 77.8 1.0 CA C:ALA399 3.6 79.2 1.0 OD1 C:ASP400 3.6 109.7 1.0 CG2 C:VAL318 3.6 100.3 1.0 CG1 C:VAL318 3.7 99.2 1.0 CB C:VAL318 3.7 99.3 1.0 N C:ASP400 3.8 89.4 1.0 C7 C:1N1602 4.0 84.8 1.0 C9 C:1N1602 4.0 86.5 1.0 C C:ALA399 4.2 81.9 1.0 CD1 C:LEU389 4.3 72.5 1.0 C2 C:1N1602 4.4 70.1 1.0 C8 C:1N1602 4.5 83.1 1.0 N C:PHE401 4.6 103.1 1.0 CG C:ASP400 4.7 105.0 1.0 N C:ALA399 4.8 74.3 1.0 C1 C:1N1602 4.9 69.4 1.0

T.Xie, T.Saleh, P.Rossi, D.Miller, C.G.Kalodimos. Imatinib Can Act As An Allosteric Activator of Abl Kinase. J.Mol.Biol. V. 434 67349 2022.
ISSN: ESSN 1089-8638
PubMed: 34774565
DOI: 10.1016/J.JMB.2021.167349