Chlorine in PDB 8s9f: Crystal Structure of the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib

All present enzymatic activity of Crystal Structure of the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib:
2.7.10.2;

The structure of Crystal Structure of the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib, PDB code: 8s9f was solved by D.Y.Lin, A.H.Andreotti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.237, 110.036, 61.142, 90, 99.51, 90
R / Rfree (%)	24.2 / 28.4

The binding sites of Chlorine atom in the Crystal Structure of the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib (pdb code 8s9f). 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 the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib, PDB code: 8s9f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Kinase Domain of Bruton'S Tyrosine Kinase Bound to 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 the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:110.6 occ:1.00 CL B:1N1801 0.0 110.6 1.0 C5 B:1N1801 1.8 96.4 1.0 C4 B:1N1801 2.7 84.8 1.0 C6 B:1N1801 2.8 86.6 1.0 HB2 B:LYS430 2.8 124.0 1.0 HG1 B:THR474 2.8 106.4 1.0 H6 B:1N1801 2.8 105.2 1.0 HG23 B:THR474 2.9 106.9 1.0 N2 B:1N1801 3.0 74.7 1.0 HB3 B:LYS430 3.1 124.0 1.0 HN2 B:1N1801 3.2 90.9 1.0 OG1 B:THR474 3.3 87.5 1.0 HG21 B:THR474 3.4 106.9 1.0 CB B:LYS430 3.4 102.2 1.0 O B:ILE472 3.4 92.0 1.0 CG2 B:THR474 3.5 88.0 1.0 HG22 B:VAL416 3.6 135.8 1.0 HG22 B:ILE472 3.6 116.3 1.0 C3 B:1N1801 3.7 68.0 1.0 O B:ALA428 3.9 78.8 1.0 N B:LYS430 3.9 102.9 1.0 H B:LYS430 3.9 124.8 1.0 O B:1N1801 4.0 63.0 1.0 CB B:THR474 4.0 88.5 1.0 C9 B:1N1801 4.0 71.2 1.0 HB3 B:ALA428 4.0 96.5 1.0 C7 B:1N1801 4.0 87.7 1.0 CA B:LYS430 4.2 106.8 1.0 C B:ILE429 4.2 98.1 1.0 H B:THR474 4.3 106.5 1.0 HG22 B:THR474 4.3 106.9 1.0 C B:ALA428 4.3 88.0 1.0 HA B:ILE429 4.4 125.4 1.0 HG21 B:VAL416 4.4 135.8 1.0 HB B:ILE472 4.4 121.2 1.0 CG2 B:VAL416 4.4 112.1 1.0 C B:ILE472 4.4 90.1 1.0 HB1 B:ALA428 4.4 96.5 1.0 CG2 B:ILE472 4.4 95.8 1.0 HG2 B:LYS430 4.5 121.1 1.0 N B:THR474 4.5 87.7 1.0 CG B:LYS430 4.5 99.8 1.0 HA B:LYS430 4.5 129.5 1.0 HG21 B:ILE472 4.5 116.3 1.0 C8 B:1N1801 4.6 74.4 1.0 HG13 B:VAL416 4.6 128.3 1.0 HA B:ILE473 4.6 93.0 1.0 HG11 B:VAL416 4.6 128.3 1.0 O B:ILE429 4.6 99.7 1.0 CB B:ALA428 4.7 79.3 1.0 C2 B:1N1801 4.7 60.2 1.0 CA B:ILE429 4.7 103.4 1.0 N B:ILE429 4.7 94.8 1.0 HD3 B:LYS430 4.7 126.8 1.0 H1 B:1N1801 4.7 80.6 1.0 HB B:THR474 4.7 107.6 1.0 H7 B:1N1801 4.8 106.5 1.0 CA B:THR474 4.9 89.0 1.0 C B:ILE473 4.9 87.1 1.0 CB B:ILE472 4.9 99.9 1.0 CG1 B:VAL416 5.0 105.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Kinase Domain of Bruton'S Tyrosine Kinase Bound to 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 the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:92.3 occ:1.00 CL A:1N1801 0.0 92.3 1.0 C5 A:1N1801 1.8 74.5 1.0 C4 A:1N1801 2.7 66.3 1.0 C6 A:1N1801 2.8 69.1 1.0 H6 A:1N1801 2.8 84.3 1.0 HG23 A:THR474 2.9 98.1 1.0 N2 A:1N1801 3.0 73.3 1.0 HB2 A:LYS430 3.1 109.6 1.0 HG1 A:THR474 3.2 92.3 1.0 O A:ILE472 3.3 87.0 1.0 HN2 A:1N1801 3.3 89.3 1.0 OG1 A:THR474 3.3 75.8 1.0 HG21 A:THR474 3.5 98.1 1.0 CG2 A:THR474 3.6 80.6 1.0 HG13 A:VAL416 3.6 97.2 1.0 C3 A:1N1801 3.6 68.7 1.0 HB3 A:ALA428 3.6 108.5 1.0 O A:ALA428 3.6 86.6 1.0 H A:LYS430 3.7 98.2 1.0 HB1 A:ALA428 3.8 108.5 1.0 O A:1N1801 3.8 82.4 1.0 HB3 A:LYS430 3.8 109.6 1.0 CB A:LYS430 3.8 90.2 1.0 N A:LYS430 4.0 80.7 1.0 C A:ALA428 4.0 84.1 1.0 CB A:THR474 4.0 73.0 1.0 C9 A:1N1801 4.0 53.4 1.0 C7 A:1N1801 4.0 67.2 1.0 HB A:ILE472 4.1 110.0 1.0 H A:THR474 4.1 93.6 1.0 HA A:ILE429 4.1 100.0 1.0 CB A:ALA428 4.1 89.3 1.0 HD3 A:LYS430 4.2 103.5 1.0 N A:ILE429 4.3 73.4 1.0 HG22 A:ILE472 4.3 103.0 1.0 C A:ILE429 4.3 74.9 1.0 C A:ILE472 4.4 82.5 1.0 CG1 A:VAL416 4.4 79.9 1.0 HG22 A:THR474 4.4 98.1 1.0 N A:THR474 4.4 76.9 1.0 HG11 A:VAL416 4.4 97.2 1.0 CA A:ILE429 4.5 82.2 1.0 CA A:LYS430 4.5 85.0 1.0 C8 A:1N1801 4.6 67.8 1.0 C2 A:1N1801 4.6 73.1 1.0 HA A:ILE473 4.6 107.5 1.0 H1 A:1N1801 4.7 94.3 1.0 CA A:ALA428 4.7 86.3 1.0 HG12 A:VAL416 4.7 97.2 1.0 H7 A:1N1801 4.8 82.0 1.0 H A:ILE429 4.8 89.4 1.0 HB A:THR474 4.8 88.9 1.0 CB A:ILE472 4.8 90.6 1.0 CA A:THR474 4.8 78.5 1.0 HA A:LYS430 4.8 103.4 1.0 CG2 A:ILE472 4.9 84.7 1.0 HG21 A:ILE472 4.9 103.0 1.0 HB2 A:ALA428 5.0 108.5 1.0 CD A:LYS430 5.0 85.1 1.0 C1 A:1N1801 5.0 77.5 1.0 C A:ILE473 5.0 82.6 1.0

D.Y.Lin, A.H.Andreotti. Crystal Structure of the Kinase Domain of Bruton'S Tyrosine Kinase Bound to Dasatinib To Be Published.