Chlorine in PDB 4mxx: Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib

All present enzymatic activity of Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib:
2.7.10.2;

The structure of Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib, PDB code: 4mxx was solved by N.M.Levinson, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.43 / 2.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.780, 63.050, 73.770, 79.47, 89.19, 90.02
R / Rfree (%)	20.6 / 27.6

The binding sites of Chlorine atom in the Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib (pdb code 4mxx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib, PDB code: 4mxx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:50.8 occ:1.00 CL1 A:DB8601 0.0 50.8 1.0 CAY A:DB8601 1.7 36.5 1.0 CAI A:DB8601 2.8 37.6 1.0 CAX A:DB8601 2.8 37.6 1.0 O02 A:DB8601 3.1 44.4 1.0 CE A:MET314 3.5 44.8 1.0 OE2 A:GLU310 3.7 53.8 1.0 CD A:GLU310 3.9 58.2 1.0 CD A:LYS295 3.9 53.6 1.0 OE1 A:GLU310 4.0 51.6 1.0 CD1 A:ILE336 4.0 62.0 1.0 CE A:LYS295 4.0 57.7 1.0 CAZ A:DB8601 4.1 38.4 1.0 CG1 A:ILE336 4.2 57.1 1.0 CAJ A:DB8601 4.2 33.2 1.0 C01 A:DB8601 4.5 40.8 1.0 CG2 A:THR338 4.5 33.1 1.0 CB A:LYS295 4.5 49.7 1.0 CB A:ILE336 4.5 54.3 1.0 NZ A:LYS295 4.6 58.0 1.0 CG A:LYS295 4.7 53.9 1.0 CBB A:DB8601 4.7 33.7 1.0 NAD A:DB8601 4.7 36.7 1.0 CG A:GLU310 4.8 57.4 1.0 SD A:MET314 4.8 56.6 1.0

Chlorine binding site 2 out of 4 in the Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:54.4 occ:1.00 CL2 A:DB8601 0.0 54.4 1.0 CAZ A:DB8601 1.7 38.4 1.0 CAI A:DB8601 2.8 37.6 1.0 CBB A:DB8601 2.8 33.7 1.0 NAU A:DB8601 3.2 38.2 1.0 CG2 A:THR403 3.6 33.9 1.0 OG1 A:THR403 3.9 39.3 1.0 N A:ASP404 4.1 40.2 1.0 CAY A:DB8601 4.1 36.5 1.0 CAJ A:DB8601 4.2 33.2 1.0 CB A:THR403 4.4 34.5 1.0 CBE A:DB8601 4.4 42.1 1.0 NAD A:DB8601 4.4 36.7 1.0 CB A:ASP404 4.4 41.8 1.0 CA A:ASP404 4.4 40.0 1.0 CD1 A:LEU393 4.4 34.8 1.0 CAG A:DB8601 4.5 40.6 1.0 OD2 A:ASP404 4.7 38.4 1.0 CAX A:DB8601 4.7 37.6 1.0 CBA A:DB8601 5.0 42.6 1.0

Chlorine binding site 3 out of 4 in the Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:45.0 occ:1.00 CL1 B:DB8601 0.0 45.0 1.0 CAY B:DB8601 1.7 31.0 1.0 CAI B:DB8601 2.8 30.2 1.0 CAX B:DB8601 2.8 33.3 1.0 O02 B:DB8601 3.1 33.8 1.0 CG B:PHE405 3.4 59.2 1.0 CB B:PHE405 3.6 52.8 1.0 CD1 B:PHE405 3.7 60.4 1.0 CD2 B:PHE405 3.9 58.8 1.0 CE B:LYS295 4.0 47.8 1.0 NZ B:LYS295 4.1 46.2 1.0 CAZ B:DB8601 4.2 26.8 1.0 CAJ B:DB8601 4.2 28.8 1.0 CG2 B:ILE336 4.2 40.8 1.0 CE1 B:PHE405 4.3 61.1 1.0 SD B:MET314 4.3 62.9 1.0 C01 B:DB8601 4.4 32.3 1.0 CE2 B:PHE405 4.5 56.7 1.0 CD1 B:ILE336 4.5 42.1 1.0 CG2 B:THR338 4.5 28.7 1.0 CB B:LYS295 4.6 35.2 1.0 CZ B:PHE405 4.6 55.8 1.0 CB B:ILE336 4.7 36.7 1.0 CG B:LYS295 4.7 35.7 1.0 CBB B:DB8601 4.7 27.6 1.0 NAD B:DB8601 4.8 25.3 1.0 CD B:LYS295 4.8 41.0 1.0 CE B:MET314 5.0 54.0 1.0

Chlorine binding site 4 out of 4 in the Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Src A403T Mutant Bound to Kinase Inhibitor Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:38.3 occ:1.00 CL2 B:DB8601 0.0 38.3 1.0 CAZ B:DB8601 1.7 26.8 1.0 CAI B:DB8601 2.8 30.2 1.0 CBB B:DB8601 2.9 27.6 1.0 NAU B:DB8601 3.2 25.9 1.0 OG1 B:THR403 3.6 48.0 1.0 O B:HOH724 4.1 30.2 1.0 CB B:THR403 4.2 35.3 1.0 CAY B:DB8601 4.2 31.0 1.0 CAJ B:DB8601 4.2 28.8 1.0 CBE B:DB8601 4.3 29.1 1.0 CD1 B:LEU393 4.3 22.0 1.0 CAG B:DB8601 4.5 28.8 1.0 NAD B:DB8601 4.6 25.3 1.0 CG2 B:THR403 4.6 30.6 1.0 CAX B:DB8601 4.7 33.3 1.0 CBA B:DB8601 4.9 27.1 1.0

N.M.Levinson, S.G.Boxer. A Conserved Water-Mediated Hydrogen Bond Network Defines Bosutinib'S Kinase Selectivity. Nat.Chem.Biol. V. 10 127 2014.
ISSN: ISSN 1552-4450
PubMed: 24292070
DOI: 10.1038/NCHEMBIO.1404