Chlorine in PDB 4rzv: Crystal Structure of the Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib

All present enzymatic activity of Crystal Structure of the Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib:
2.7.11.1;

The structure of Crystal Structure of the Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib, PDB code: 4rzv was solved by Y.Wu, E.Gavathiotis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.77 / 2.99
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	64.975, 71.698, 243.281, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 26.7

The structure of Crystal Structure of the Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib (pdb code 4rzv). 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 Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib, PDB code: 4rzv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib


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 Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:78.9 occ:1.00 CL13 A:032801 0.0 78.9 1.0 C10 A:032801 1.8 36.1 1.0 C11 A:032801 2.7 38.5 1.0 C09 A:032801 2.8 31.2 1.0 CD2 A:HIS539 3.6 54.7 1.0 CG A:HIS539 3.7 52.9 1.0 CB A:HIS539 4.0 44.5 1.0 CB A:SER535 4.0 44.8 1.0 C12 A:032801 4.0 38.7 1.0 OG A:SER535 4.0 49.9 1.0 C08 A:032801 4.0 30.9 1.0 NE2 A:HIS539 4.2 59.4 1.0 ND1 A:HIS539 4.4 54.4 1.0 C07 A:032801 4.6 36.0 1.0 CE1 A:HIS539 4.7 58.4 1.0 OG A:SER536 4.7 37.5 1.0 N A:SER536 4.9 42.2 1.0 CA A:SER535 4.9 37.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib


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 Braf (R509H) Kinase Domain Monomer Bound to Vemurafenib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:90.1 occ:1.00 CL13 B:032801 0.0 90.1 1.0 C10 B:032801 1.8 55.8 1.0 C09 B:032801 2.7 49.0 1.0 C11 B:032801 2.8 52.9 1.0 ND1 B:HIS539 3.5 77.1 1.0 CG B:HIS539 3.8 74.0 1.0 CE1 B:HIS539 3.8 78.8 1.0 CB B:SER535 3.9 57.4 1.0 C08 B:032801 4.0 44.3 1.0 C12 B:032801 4.0 50.1 1.0 CD2 B:HIS539 4.1 80.4 1.0 NE2 B:HIS539 4.1 82.5 1.0 CB B:HIS539 4.3 63.5 1.0 OG B:SER536 4.4 50.0 1.0 CG2 B:ILE463 4.5 50.3 1.0 C07 B:032801 4.5 47.2 1.0 N B:SER536 4.5 53.2 1.0 CA B:SER535 4.7 52.6 1.0 OG B:SER535 4.7 62.3 1.0

Z.Karoulia, Y.Wu, T.A.Ahmed, X.Qisheng, J.Bollard, C.Krepler, X.Wu, C.Zhang, G.Bollag, M.Herlym, J.A.Fagin, A.Lujambio, E.Gavathiotis, P.I.Poulikakos. An Integrated Model of Raf Inhibitor Action Predicts Inhibitor Activity Against Oncogenic Braf Signaling Cancer Cell V. 30 1 2016.
ISSN: ISSN 1535-6108