Chlorine in PDB 3ue4: Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain

Enzymatic activity of Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain

All present enzymatic activity of Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain:
2.7.10.2;

Protein crystallography data

The structure of Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain, PDB code: 3ue4 was solved by S.G.Boxer, N.M.Levinson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.82 / 2.42
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.860, 113.760, 127.640, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 24.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain (pdb code 3ue4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain, PDB code: 3ue4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ue4

Go back to Chlorine Binding Sites List in 3ue4
Chlorine binding site 1 out of 4 in the Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:53.7
occ:1.00
 CL1 A:DB8601 0.0 53.7 1.0
CAY A:DB8601 1.7 53.0 1.0
CAI A:DB8601 2.8 46.3 1.0
CAX A:DB8601 2.8 48.5 1.0
O02 A:DB8601 3.1 43.6 1.0
CD A:LYS271 3.4 70.3 1.0
CG2 A:ILE313 3.5 33.0 1.0
CB A:PHE382 3.6 55.1 1.0
OE2 A:GLU286 3.8 83.2 1.0
CD1 A:ILE313 4.1 39.5 1.0
CB A:LYS271 4.1 63.1 1.0
CB A:ILE313 4.1 42.0 1.0
CAZ A:DB8601 4.2 49.2 1.0
CAJ A:DB8601 4.2 44.0 1.0
SD A:MET290 4.2 51.8 1.0
CG A:PHE382 4.2 58.3 1.0
NZ A:LYS271 4.3 81.3 1.0
C01 A:DB8601 4.3 43.1 1.0
CG A:LYS271 4.4 63.6 1.0
CE A:LYS271 4.4 79.3 1.0
CE A:MET290 4.4 37.5 1.0
CD2 A:PHE382 4.5 61.4 1.0
CBB A:DB8601 4.7 45.2 1.0
CG1 A:ILE313 4.7 39.6 1.0
O A:HOH752 4.8 38.8 1.0
NAD A:DB8601 4.8 32.7 1.0
CA A:PHE382 4.9 56.5 1.0
CG2 A:THR315 4.9 29.0 1.0

Chlorine binding site 2 out of 4 in 3ue4

Go back to Chlorine Binding Sites List in 3ue4
Chlorine binding site 2 out of 4 in the Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:67.8
occ:1.00
 CL2 A:DB8601 0.0 67.8 1.0
CAZ A:DB8601 1.7 49.2 1.0
CAI A:DB8601 2.8 46.3 1.0
CBB A:DB8601 2.8 45.2 1.0
NAU A:DB8601 3.1 42.8 1.0
CE2 A:PHE382 3.4 63.4 1.0
O A:HOH775 3.6 36.2 1.0
CD2 A:PHE382 3.8 61.4 1.0
CAY A:DB8601 4.2 53.0 1.0
CAJ A:DB8601 4.2 44.0 1.0
CBE A:DB8601 4.2 37.2 1.0
CB A:ALA380 4.4 26.2 1.0
CZ A:PHE382 4.5 67.1 1.0
CAG A:DB8601 4.5 31.2 1.0
O A:HOH778 4.5 42.1 1.0
NAD A:DB8601 4.6 32.7 1.0
CAX A:DB8601 4.7 48.5 1.0
CBA A:DB8601 4.9 30.4 1.0
CD1 A:LEU370 4.9 27.3 1.0
NZ A:LYS271 5.0 81.3 1.0

Chlorine binding site 3 out of 4 in 3ue4

Go back to Chlorine Binding Sites List in 3ue4
Chlorine binding site 3 out of 4 in the Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:37.6
occ:1.00
 CL1 B:DB8601 0.0 37.6 1.0
CAY B:DB8601 1.7 36.1 1.0
CAX B:DB8601 2.7 30.8 1.0
CAI B:DB8601 2.8 30.2 1.0
O02 B:DB8601 3.0 37.6 1.0
CD B:LYS271 3.6 54.7 1.0
CB B:PHE382 3.7 42.7 1.0
CG2 B:ILE313 3.7 41.6 1.0
OE2 B:GLU286 3.7 73.5 1.0
CE B:MET290 3.8 69.6 1.0
CD1 B:ILE313 3.9 42.9 1.0
CAJ B:DB8601 4.1 21.3 1.0
CAZ B:DB8601 4.1 30.0 1.0
CB B:LYS271 4.2 42.3 1.0
SD B:MET290 4.2 49.5 1.0
C01 B:DB8601 4.3 38.8 1.0
CB B:ILE313 4.3 41.9 1.0
CG B:PHE382 4.3 41.0 1.0
CG B:LYS271 4.5 50.0 1.0
CBB B:DB8601 4.7 27.0 1.0
CG1 B:ILE313 4.7 44.0 1.0
CE B:LYS271 4.7 61.5 1.0
CD B:GLU286 4.7 75.1 1.0
CD2 B:PHE382 4.8 40.0 1.0
NAD B:DB8601 4.9 29.5 1.0
O B:HOH747 4.9 25.8 1.0
CA B:PHE382 5.0 49.3 1.0

Chlorine binding site 4 out of 4 in 3ue4

Go back to Chlorine Binding Sites List in 3ue4
Chlorine binding site 4 out of 4 in the Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib Binding to the Abl Tyrosine Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:63.4
occ:1.00
 CL2 B:DB8601 0.0 63.4 1.0
CAZ B:DB8601 1.7 30.0 1.0
CAI B:DB8601 2.8 30.2 1.0
CBB B:DB8601 2.8 27.0 1.0
NAU B:DB8601 3.1 27.9 1.0
O B:HOH715 3.3 32.0 1.0
O B:HOH735 3.6 41.5 1.0
O B:HOH744 3.6 34.8 1.0
CE2 B:PHE382 3.6 45.1 1.0
CD2 B:PHE382 3.9 40.0 1.0
CAY B:DB8601 4.2 36.1 1.0
CAJ B:DB8601 4.2 21.3 1.0
CB B:ALA380 4.2 14.2 1.0
CBE B:DB8601 4.3 23.2 1.0
NAD B:DB8601 4.4 29.5 1.0
CAG B:DB8601 4.4 26.4 1.0
CZ B:PHE382 4.5 45.1 1.0
O B:HOH747 4.7 25.8 1.0
CAX B:DB8601 4.7 30.8 1.0
CBA B:DB8601 4.8 22.2 1.0
CD1 B:LEU370 4.9 32.9 1.0
CG B:PHE382 5.0 41.0 1.0

Reference:

N.M.Levinson, S.G.Boxer. Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib and An Isomer of Bosutinib Binding to the Abl Tyrosine Kinase Domain. Plos One V. 7 29828 2012.
ISSN: ESSN 1932-6203
PubMed: 22493660
DOI: 10.1371/JOURNAL.PONE.0029828
Page generated: Sat Dec 12 10:14:42 2020

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