Chlorine in PDB 3oct: Crystal Structure of Bruton'S Tyrosine Kinase Mutant V555R in Complex with Dasatinib

All present enzymatic activity of Crystal Structure of Bruton'S Tyrosine Kinase Mutant V555R in Complex with Dasatinib:
2.7.10.2;

The structure of Crystal Structure of Bruton'S Tyrosine Kinase Mutant V555R in Complex with Dasatinib, PDB code: 3oct was solved by D.R.Davies, B.L.Staker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.55 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.101, 42.944, 64.542, 90.00, 112.58, 90.00
R / Rfree (%)	19.6 / 25.1

The binding sites of Chlorine atom in the Crystal Structure of Bruton'S Tyrosine Kinase Mutant V555R in Complex with Dasatinib (pdb code 3oct). 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 Bruton'S Tyrosine Kinase Mutant V555R in Complex with Dasatinib, PDB code: 3oct:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Bruton'S Tyrosine Kinase Mutant V555R in Complex with 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 Bruton'S Tyrosine Kinase Mutant V555R in Complex with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl663 b:25.2 occ:0.50 CL A:1N1663 0.0 25.2 0.5 C10 A:1N1663 0.3 22.4 0.5 C9 A:1N1663 1.8 21.7 0.5 C5 A:1N1663 1.8 23.3 0.5 C4 A:1N1663 2.7 22.8 0.5 C4 A:1N1663 2.8 23.9 0.5 C8 A:1N1663 2.8 21.6 0.5 C6 A:1N1663 2.8 23.3 0.5 N2 A:1N1663 3.0 22.4 1.0 C3 A:1N1663 3.3 23.4 1.0 O A:1N1663 3.4 22.6 1.0 OG A:SER538 3.5 20.3 1.0 CB A:SER538 3.7 19.3 1.0 CD1 A:LEU528 3.8 18.1 1.0 O A:HOH73 3.9 20.2 1.0 CB A:VAL458 3.9 19.6 1.0 CG2 A:VAL458 4.0 18.7 1.0 CG1 A:VAL458 4.0 20.4 1.0 C5 A:1N1663 4.0 23.2 0.5 C7 A:1N1663 4.0 22.5 0.5 C9 A:1N1663 4.1 24.2 0.5 C7 A:1N1663 4.1 24.1 0.5 CA A:SER538 4.2 18.9 1.0 C2 A:1N1663 4.3 24.0 1.0 O A:HOH13 4.4 24.8 1.0 C6 A:1N1663 4.5 22.4 0.5 C8 A:1N1663 4.6 23.7 0.5 CD1 A:PHE413 4.8 36.4 1.0 C1 A:1N1663 4.9 23.4 1.0 N A:SER538 5.0 18.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Bruton'S Tyrosine Kinase Mutant V555R in Complex with 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 Bruton'S Tyrosine Kinase Mutant V555R in Complex with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl663 b:22.4 occ:0.50 CL A:1N1663 0.0 22.4 0.5 C10 A:1N1663 0.4 24.1 0.5 C9 A:1N1663 1.8 24.2 0.5 C5 A:1N1663 1.8 23.2 0.5 C4 A:1N1663 2.7 23.9 0.5 C8 A:1N1663 2.7 23.7 0.5 C4 A:1N1663 2.8 22.8 0.5 C6 A:1N1663 2.8 22.4 0.5 N2 A:1N1663 3.0 22.4 1.0 O A:ALA428 3.3 21.0 1.0 OG1 A:THR474 3.4 20.5 1.0 O A:ILE472 3.4 23.1 1.0 C A:ALA428 3.6 22.3 1.0 N A:LYS430 3.6 25.8 1.0 CB A:LYS430 3.7 26.0 1.0 CG2 A:THR474 3.8 22.4 1.0 CB A:ALA428 3.8 21.8 1.0 C3 A:1N1663 3.8 23.4 1.0 N A:THR474 3.9 23.1 1.0 N A:ILE429 4.0 23.9 1.0 C5 A:1N1663 4.0 23.3 0.5 C7 A:1N1663 4.0 24.1 0.5 CB A:THR474 4.1 22.4 1.0 C9 A:1N1663 4.1 21.7 0.5 C7 A:1N1663 4.1 22.5 0.5 C A:ILE429 4.1 25.7 1.0 CA A:ILE429 4.2 24.7 1.0 C A:ILE472 4.2 23.2 1.0 CA A:LYS430 4.2 27.1 1.0 O A:1N1663 4.3 22.6 1.0 CA A:ALA428 4.4 22.0 1.0 CG2 A:VAL416 4.5 31.1 1.0 C6 A:1N1663 4.5 23.3 0.5 C A:ILE473 4.5 23.4 1.0 CA A:ILE473 4.6 24.2 1.0 C8 A:1N1663 4.6 21.6 0.5 CA A:THR474 4.6 22.2 1.0 N A:ILE473 4.7 23.6 1.0 CG2 A:ILE472 4.8 22.7 1.0 C2 A:1N1663 4.8 24.0 1.0 CG A:LYS430 4.8 26.9 1.0 CD A:LYS430 4.9 29.0 1.0 CB A:ILE472 4.9 22.6 1.0 O A:ILE429 5.0 26.6 1.0

J.A.Di Paolo, T.Huang, M.Balazs, J.Barbosa, K.H.Barck, R.A.D.Carano, J.Darrow, D.R.Davies, L.E.Deforge, G.Dennis Jr., L.Diehl, R.Ferrando. A Novel, Specific Btk Inhibitor Antagonizes Bcr and Fc[Gamma]R Signaling and Suppresses Inflammatory Arthritis To Be Published.