Fluorine in PDB 5c9c: Crystal Structure of Braf(V600E) in Complex with LY3009120 Compnd

All present enzymatic activity of Crystal Structure of Braf(V600E) in Complex with LY3009120 Compnd:
2.7.11.1;

The structure of Crystal Structure of Braf(V600E) in Complex with LY3009120 Compnd, PDB code: 5c9c was solved by T.Edwards, J.Abendroth, L.Chun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.880, 93.880, 165.550, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.8

The structure of Crystal Structure of Braf(V600E) in Complex with LY3009120 Compnd also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Braf(V600E) in Complex with LY3009120 Compnd (pdb code 5c9c). 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 Braf(V600E) in Complex with LY3009120 Compnd, PDB code: 5c9c:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Braf(V600E) in Complex with LY3009120 Compnd


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 Braf(V600E) in Complex with LY3009120 Compnd within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:15.6 occ:1.00 F20 A:4Z5900 0.0 15.6 1.0 C17 A:4Z5900 1.3 12.5 1.0 C16 A:4Z5900 2.3 11.7 1.0 C18 A:4Z5900 2.4 12.5 1.0 N22 A:4Z5900 2.6 12.8 1.0 OE2 A:GLU500 3.1 26.7 1.0 CD A:GLU500 3.3 25.7 1.0 CD1 A:LEU504 3.3 16.2 1.0 CG2 A:ILE526 3.4 15.2 1.0 CB A:ILE526 3.6 15.8 1.0 C15 A:4Z5900 3.6 10.9 1.0 C19 A:4Z5900 3.6 11.7 1.0 CD1 A:ILE526 3.6 18.6 1.0 CG A:GLU500 3.7 23.2 1.0 OE1 A:GLU500 3.8 25.9 1.0 C23 A:4Z5900 3.8 12.0 1.0 NZ A:LYS482 3.9 27.2 1.0 CG1 A:ILE526 4.1 16.2 1.0 C12 A:4Z5900 4.1 11.3 1.0 CD A:LYS482 4.2 26.7 1.0 N24 A:4Z5900 4.4 11.9 1.0 O29 A:4Z5900 4.6 10.7 1.0 CG2 A:THR528 4.7 14.2 1.0 CE A:LYS482 4.7 27.0 1.0 CG A:LEU504 4.7 18.7 1.0 C21 A:4Z5900 4.8 6.8 1.0 CB A:GLU500 4.9 22.9 1.0 CA A:ILE526 4.9 16.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Braf(V600E) in Complex with LY3009120 Compnd


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 Braf(V600E) in Complex with LY3009120 Compnd within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:19.3 occ:1.00 F20 B:4Z5801 0.0 19.3 1.0 C17 B:4Z5801 1.3 16.9 1.0 C16 B:4Z5801 2.3 17.3 1.0 C18 B:4Z5801 2.3 15.7 1.0 N22 B:4Z5801 2.6 17.1 1.0 OE2 B:GLU500 3.1 29.2 1.0 CD1 B:LEU504 3.2 16.4 1.0 CD B:GLU500 3.3 27.4 1.0 CG2 B:ILE526 3.4 17.9 1.0 NZ B:LYS482 3.4 27.6 1.0 OE1 B:GLU500 3.5 26.0 1.0 C19 B:4Z5801 3.6 16.9 1.0 C15 B:4Z5801 3.6 15.3 1.0 CD1 B:ILE526 3.8 19.5 1.0 C23 B:4Z5801 3.8 17.5 1.0 CB B:ILE526 3.9 18.8 1.0 CG B:GLU500 4.0 25.5 1.0 C12 B:4Z5801 4.1 16.4 1.0 CE B:LYS482 4.3 28.4 1.0 N24 B:4Z5801 4.4 17.1 1.0 CG1 B:ILE526 4.4 19.8 1.0 CG B:LEU504 4.6 19.3 1.0 O29 B:4Z5801 4.7 14.3 1.0 CG2 B:THR528 4.7 15.9 1.0 CD B:LYS482 4.8 27.6 1.0 CB B:GLU500 4.8 25.2 1.0 C21 B:4Z5801 4.8 15.1 1.0

S.B.Peng, J.R.Henry, M.D.Kaufman, W.P.Lu, B.D.Smith, S.Vogeti, T.J.Rutkoski, S.Wise, L.Chun, Y.Zhang, R.D.Van Horn, T.Yin, X.Zhang, V.Yadav, S.H.Chen, X.Gong, X.Ma, Y.Webster, S.Buchanan, I.Mochalkin, L.Huber, L.Kays, G.P.Donoho, J.Walgren, D.Mccann, P.Patel, I.Conti, G.D.Plowman, J.J.Starling, D.L.Flynn. Inhibition of Raf Isoforms and Active Dimers By LY3009120 Leads to Anti-Tumor Activities in Ras or Braf Mutant Cancers. Cancer Cell V. 28 384 2015.
ISSN: ISSN 1535-6108
PubMed: 26343583
DOI: 10.1016/J.CCELL.2015.08.002