Chlorine in PDB 5csw: B-Raf in Complex with Dabrafenib

All present enzymatic activity of B-Raf in Complex with Dabrafenib:
2.7.11.1;

The structure of B-Raf in Complex with Dabrafenib, PDB code: 5csw was solved by G.Bader, H.Stadtmuller, S.Steurer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.73 / 2.66
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.359, 48.095, 101.168, 90.00, 95.32, 90.00
R / Rfree (%)	21.7 / 28.2

The structure of B-Raf in Complex with Dabrafenib also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the B-Raf in Complex with Dabrafenib (pdb code 5csw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the B-Raf in Complex with Dabrafenib, PDB code: 5csw:

Chlorine binding site 1 out of 1 in the B-Raf in Complex with Dabrafenib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of B-Raf in Complex with Dabrafenib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:57.7 occ:1.00 NE1 B:TRP450 3.3 24.3 1.0 CZ2 B:TRP450 3.7 24.5 1.0 CG B:ARG506 3.7 31.9 1.0 NE1 A:TRP450 3.7 33.4 1.0 CG A:ARG506 3.8 42.5 1.0 CE2 B:TRP450 3.8 24.4 1.0 CD A:ARG506 3.9 47.5 1.0 CD B:ARG506 3.9 39.3 1.0 NH1 B:ARG506 4.0 52.8 1.0 CZ2 A:TRP450 4.0 30.7 1.0 CE2 A:TRP450 4.3 33.0 1.0 O B:ARG506 4.4 22.3 1.0 CD1 B:TRP450 4.5 22.7 1.0 O A:ARG506 4.7 32.1 1.0 NE A:ARG506 4.8 53.2 1.0 NE B:ARG506 4.9 47.9 1.0 CZ B:ARG506 4.9 51.6 1.0 NE A:ARG509 4.9 34.0 1.0 CH2 B:TRP450 4.9 20.0 1.0 CD1 A:TRP450 5.0 37.7 1.0

I.C.Waizenegger, A.Baum, S.Steurer, H.Stadtmuller, G.Bader, O.Schaaf, P.Garin-Chesa, A.Schlattl, N.Schweifer, C.Haslinger, F.Colbatzky, S.Mousa, A.Kalkuhl, N.Kraut, G.R.Adolf. A Novel Raf Kinase Inhibitor with Dfg-Out-Binding Mode: High Efficacy in Braf-Mutant Tumor Xenograft Models in the Absence of Normal Tissue Hyperproliferation. Mol.Cancer Ther. V. 15 354 2016.
ISSN: ESSN 1538-8514
PubMed: 26916115
DOI: 10.1158/1535-7163.MCT-15-0617