Fluorine in PDB 6xlo: Crystal Structure of Braf in Complex with Inhibitor

The structure of Crystal Structure of Braf in Complex with Inhibitor, PDB code: 6xlo was solved by J.Yin, C.Eigenbrot, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.73 / 2.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.059, 104.779, 60.258, 90, 109.69, 90
R / Rfree (%)	23.5 / 26.7

The structure of Crystal Structure of Braf in Complex with Inhibitor also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Braf in Complex with Inhibitor (pdb code 6xlo). 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 in Complex with Inhibitor, PDB code: 6xlo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Braf in Complex with Inhibitor


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 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:13.7 occ:1.00 F34 A:V5J801 0.0 13.7 1.0 C4 A:V5J801 1.4 13.5 1.0 C3 A:V5J801 2.4 13.2 1.0 C5 A:V5J801 2.4 13.2 1.0 N20 A:V5J801 2.7 13.5 1.0 OE1 A:GLU501 2.9 32.0 1.0 CD1 A:LEU505 3.0 24.1 1.0 CG2 A:ILE527 3.3 21.7 1.0 CD A:GLU501 3.4 31.8 1.0 C2 A:V5J801 3.6 12.9 1.0 CD1 A:ILE527 3.6 22.5 1.0 CB A:ILE527 3.6 21.1 1.0 C6 A:V5J801 3.7 12.9 1.0 C21 A:V5J801 3.8 13.9 1.0 CG A:GLU501 3.9 27.1 1.0 CD A:LYS483 3.9 32.9 1.0 C7 A:V5J801 4.1 12.8 1.0 CG1 A:ILE527 4.2 21.5 1.0 OE2 A:GLU501 4.2 33.8 1.0 CG2 A:THR529 4.3 17.5 1.0 CG A:LEU505 4.4 23.4 1.0 NZ A:LYS483 4.5 39.2 1.0 O22 A:V5J801 4.6 14.2 1.0 C23 A:V5J801 4.7 14.4 1.0 C24 A:V5J801 4.7 14.8 1.0 CB A:LYS483 4.8 24.7 1.0 CE A:LYS483 4.8 37.0 1.0 C1 A:V5J801 4.8 12.4 1.0 CD2 A:LEU505 4.9 23.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Braf in Complex with Inhibitor


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 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:14.0 occ:1.00 F34 B:V5J801 0.0 14.0 1.0 C4 B:V5J801 1.3 13.9 1.0 C3 B:V5J801 2.4 13.6 1.0 C5 B:V5J801 2.4 13.9 1.0 N20 B:V5J801 2.7 15.2 1.0 OE2 B:GLU501 2.8 40.0 1.0 CD1 B:LEU505 3.1 24.5 1.0 CG2 B:ILE527 3.3 24.6 1.0 CD B:GLU501 3.3 37.5 1.0 CD1 B:ILE527 3.6 26.4 1.0 C2 B:V5J801 3.6 13.3 1.0 C6 B:V5J801 3.6 13.2 1.0 CB B:ILE527 3.6 24.2 1.0 CG B:GLU501 3.7 31.6 1.0 C21 B:V5J801 3.8 16.6 1.0 CD B:LYS483 3.9 33.8 1.0 OE1 B:GLU501 4.1 38.2 1.0 C7 B:V5J801 4.1 13.0 1.0 CG1 B:ILE527 4.2 25.1 1.0 NZ B:LYS483 4.4 39.4 1.0 CG2 B:THR529 4.5 17.2 1.0 CG B:LEU505 4.5 23.5 1.0 O22 B:V5J801 4.5 17.1 1.0 C24 B:V5J801 4.6 17.4 1.0 C23 B:V5J801 4.6 17.3 1.0 CE B:LYS483 4.7 37.3 1.0 CB B:LYS483 4.7 26.8 1.0 C1 B:V5J801 4.8 13.2 1.0 CG B:LYS483 5.0 30.2 1.0

M.P.Huestis, D.Dela Cruz, A.G.Dipasquale, M.R.Durk, C.Eigenbrot, P.Gibbons, A.Gobbi, T.L.Hunsaker, H.La, D.H.Leung, W.Liu, S.Malek, M.Merchant, J.G.Moffat, C.S.Muli, C.J.Orr, B.T.Parr, F.Shanahan, C.J.Sneeringer, W.Wang, I.Yen, J.Yin, M.Siu, J.Rudolph. Targeting Kras Mutant Cancers Via Combination Treatment: Discovery of A 5-Fluoro-4-(3 H )-Quinazolinone Aryl Urea Pan-Raf Kinase Inhibitor. J.Med.Chem. V. 64 3940 2021.
ISSN: ISSN 0022-2623
PubMed: 33780623
DOI: 10.1021/ACS.JMEDCHEM.0C02085