Chlorine in PDB 8flv: Bruton'S Tyrosine Kinase in Complex with Compound 34

All present enzymatic activity of Bruton'S Tyrosine Kinase in Complex with Compound 34:
2.7.10.2;

The structure of Bruton'S Tyrosine Kinase in Complex with Compound 34, PDB code: 8flv was solved by C.M.Metrick, D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.52 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.444, 104.846, 37.964, 90, 90, 90
R / Rfree (%)	19.4 / 21.8

The binding sites of Chlorine atom in the Bruton'S Tyrosine Kinase in Complex with Compound 34 (pdb code 8flv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bruton'S Tyrosine Kinase in Complex with Compound 34, PDB code: 8flv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bruton'S Tyrosine Kinase in Complex with Compound 34


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bruton'S Tyrosine Kinase in Complex with Compound 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:23.7 occ:1.00 CL1 A:ZB9701 0.0 23.7 1.0 C19 A:ZB9701 1.7 18.2 1.0 C18 A:ZB9701 2.7 18.5 1.0 C20 A:ZB9701 2.7 19.4 1.0 CD1 A:ILE472 3.7 21.5 1.0 CE A:MET437 3.7 17.9 0.3 CD1 A:ILE432 3.7 18.8 1.0 SD A:MET437 3.7 17.5 0.4 C1 A:PEG705 3.7 24.7 1.0 CD2 A:LEU542 3.8 14.7 1.0 CD1 A:LEU542 3.9 17.0 1.0 C17 A:ZB9701 3.9 17.3 1.0 C15 A:ZB9701 4.0 17.3 1.0 CE A:MET437 4.2 14.2 0.4 O1 A:PEG705 4.4 21.4 1.0 CG A:LEU542 4.4 14.7 1.0 C16 A:ZB9701 4.5 15.5 1.0 CD A:LYS430 4.6 17.7 1.0 CE A:MET437 4.7 15.6 0.3 SD A:MET437 4.8 20.1 0.3 CG1 A:ILE432 4.9 20.4 1.0 CG1 A:ILE472 4.9 20.4 1.0 C2 A:PEG705 5.0 26.5 1.0

Chlorine binding site 2 out of 2 in the Bruton'S Tyrosine Kinase in Complex with Compound 34


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bruton'S Tyrosine Kinase in Complex with Compound 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:25.7 occ:1.00 CL2 A:ZB9701 0.0 25.7 1.0 C17 A:ZB9701 1.7 17.3 1.0 C18 A:ZB9701 2.7 18.5 1.0 C16 A:ZB9701 2.7 15.5 1.0 C A:GLY414 3.4 21.5 1.0 CG2 A:VAL416 3.5 17.9 1.0 N A:VAL415 3.6 18.6 1.0 CA A:GLY414 3.7 24.6 1.0 N A:GLY414 3.7 26.9 1.0 O A:GLY414 3.7 23.9 1.0 C A:PHE413 3.8 32.0 1.0 C19 A:ZB9701 3.9 18.2 1.0 O A:PHE413 4.0 31.9 1.0 C15 A:ZB9701 4.0 17.3 1.0 CB A:PHE413 4.1 32.5 1.0 C A:VAL415 4.1 15.5 1.0 O A:VAL415 4.2 17.6 1.0 CA A:VAL415 4.4 22.3 1.0 CB A:LYS430 4.4 15.0 1.0 O A:MET431 4.5 17.3 1.0 C20 A:ZB9701 4.5 19.4 1.0 N A:VAL416 4.5 14.9 1.0 CA A:PHE413 4.5 36.5 1.0 O A:HOH1016 4.7 38.3 1.0 CD1 A:ILE432 4.8 18.8 1.0 CA A:LYS430 4.8 12.9 1.0 N A:MET431 4.8 17.0 1.0 CB A:VAL416 4.9 13.7 1.0 CD A:LYS430 4.9 17.7 1.0 CG A:LYS430 4.9 14.9 1.0

G.H.Vandeveer, R.M.Arduini, D.P.Baker, K.Barry, T.Bohnert, J.K.Bowden-Verhoek, P.Conlon, P.F.Cullen, B.Guan, T.J.Jenkins, S.Y.Liao, L.Lin, Y.T.Liu, D.Marcotte, E.Mertsching, C.M.Metrick, E.Negrou, N.Powell, D.Scott, L.F.Silvian, B.T.Hopkins. Discovery of Structural Diverse Reversible Btk Inhibitors Utilized to Develop A Novel in Vivo CD69 and CD86 Pk/Pd Mouse Model. Bioorg.Med.Chem.Lett. V. 80 29108 2023.
ISSN: ESSN 1464-3405
PubMed: 36538993
DOI: 10.1016/J.BMCL.2022.129108