Fluorine in PDB 5csx: Crystal Structure of B-Raf in Complex with Bi 882370

All present enzymatic activity of Crystal Structure of B-Raf in Complex with Bi 882370:
2.7.11.1;

The structure of Crystal Structure of B-Raf in Complex with Bi 882370, PDB code: 5csx 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)	58.07 / 2.51
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	49.375, 116.136, 102.423, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 28.3

The binding sites of Fluorine atom in the Crystal Structure of B-Raf in Complex with Bi 882370 (pdb code 5csx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of B-Raf in Complex with Bi 882370, PDB code: 5csx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of B-Raf in Complex with Bi 882370


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of B-Raf in Complex with Bi 882370 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:29.7 occ:1.00 F28 A:54J801 0.0 29.7 1.0 C27 A:54J801 1.3 30.8 1.0 C26 A:54J801 2.4 30.1 1.0 C29 A:54J801 2.4 31.6 1.0 N15 A:54J801 2.8 33.2 1.0 C16 A:54J801 3.0 31.8 1.0 N A:LYS483 3.4 36.3 1.0 OG1 A:THR529 3.5 28.9 1.0 CB A:ALA481 3.5 24.7 1.0 CB A:LYS483 3.6 37.7 1.0 C39 A:54J801 3.6 31.7 1.0 C30 A:54J801 3.6 33.6 1.0 C A:ALA481 3.7 27.1 1.0 O A:ALA481 3.7 27.4 1.0 C14 A:54J801 3.8 31.6 1.0 N A:VAL482 3.8 29.6 1.0 C A:VAL482 3.9 33.6 1.0 CG1 A:VAL471 4.0 35.2 1.0 CA A:LYS483 4.0 38.0 1.0 O A:ILE527 4.0 30.6 1.0 C17 A:54J801 4.1 30.3 1.0 C31 A:54J801 4.1 34.2 1.0 CA A:VAL482 4.2 30.1 1.0 CG2 A:THR529 4.2 21.9 1.0 CA A:ALA481 4.2 25.0 1.0 CB A:THR529 4.4 25.3 1.0 C24 A:54J801 4.5 30.0 1.0 N A:THR529 4.5 22.9 1.0 C13 A:54J801 4.7 28.8 1.0 O A:VAL482 4.7 35.5 1.0 F40 A:54J801 4.8 29.9 1.0 CG A:LYS483 4.9 38.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of B-Raf in Complex with Bi 882370


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of B-Raf in Complex with Bi 882370 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:29.9 occ:1.00 F40 A:54J801 0.0 29.9 1.0 C39 A:54J801 1.3 31.7 1.0 C31 A:54J801 2.4 34.2 1.0 C26 A:54J801 2.4 30.1 1.0 O35 A:54J801 2.7 48.6 1.0 N32 A:54J801 2.8 34.5 1.0 N15 A:54J801 2.8 33.2 1.0 O A:ASP594 2.9 37.7 1.0 C14 A:54J801 3.1 31.6 1.0 C13 A:54J801 3.3 28.8 1.0 S33 A:54J801 3.4 40.8 1.0 C A:ASP594 3.6 37.0 1.0 C30 A:54J801 3.6 33.6 1.0 C27 A:54J801 3.6 30.8 1.0 O A:HOH903 3.7 31.2 1.0 C16 A:54J801 3.8 31.8 1.0 CA A:PHE595 4.0 37.9 1.0 N A:ASP594 4.0 35.2 1.0 C29 A:54J801 4.1 31.6 1.0 CD2 A:LEU514 4.1 10.0 1.0 N A:PHE595 4.1 37.9 1.0 C24 A:54J801 4.2 30.0 1.0 O34 A:54J801 4.3 43.4 1.0 CD2 A:PHE595 4.3 37.3 1.0 CG A:PHE595 4.3 34.5 1.0 CA A:ASP594 4.4 37.0 1.0 C12 A:54J801 4.5 21.5 1.0 CE2 A:PHE595 4.5 38.0 1.0 CD1 A:PHE595 4.6 37.4 1.0 C17 A:54J801 4.6 30.3 1.0 C36 A:54J801 4.7 39.8 1.0 CB A:PHE595 4.7 37.8 1.0 F28 A:54J801 4.8 29.7 1.0 CZ A:PHE595 4.8 37.5 1.0 CE1 A:PHE595 4.8 38.0 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