Fluorine in PDB 8c7x: Crystal Structure of Braf in Complex with A Hybrid Compound 6

All present enzymatic activity of Crystal Structure of Braf in Complex with A Hybrid Compound 6:
2.7.11.1;

The structure of Crystal Structure of Braf in Complex with A Hybrid Compound 6, PDB code: 8c7x was solved by A.Chaikuad, P.Bonnet, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.37 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.129, 97.56, 114.9, 90, 90, 90
R / Rfree (%)	15.3 / 17.1

The structure of Crystal Structure of Braf in Complex with A Hybrid Compound 6 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Bromine	(Br)	3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Braf in Complex with A Hybrid Compound 6 (pdb code 8c7x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Braf in Complex with A Hybrid Compound 6, PDB code: 8c7x:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Braf in Complex with A Hybrid Compound 6


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 A Hybrid Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F819 b:8.1 occ:1.00 F1 A:TXV819 0.0 8.1 1.0 C14 A:TXV819 1.3 8.0 1.0 C13 A:TXV819 2.3 8.0 1.0 C15 A:TXV819 2.3 7.9 1.0 C17 A:TXV819 2.8 7.8 1.0 C18 A:TXV819 3.1 8.0 1.0 C19 A:TXV819 3.1 7.8 1.0 CB A:ALA481 3.4 8.7 1.0 C16 A:TXV819 3.6 8.3 1.0 C12 A:TXV819 3.6 8.3 1.0 O1 A:TXV819 3.7 8.3 1.0 CB A:LYS483 3.8 10.9 1.0 OG1 A:THR529 3.8 8.5 1.0 N A:LYS483 3.9 10.2 1.0 C A:ALA481 4.0 9.1 1.0 CG1 A:VAL471 4.1 9.9 1.0 C11 A:TXV819 4.1 8.3 1.0 N A:VAL482 4.2 9.5 1.0 N2 A:TXV819 4.2 7.7 1.0 C21 A:TXV819 4.2 7.9 1.0 C A:VAL482 4.2 10.3 1.0 CG2 A:VAL471 4.2 10.0 1.0 O A:ALA481 4.2 9.3 1.0 CA A:LYS483 4.3 10.7 1.0 O A:ILE527 4.3 10.1 1.0 CA A:ALA481 4.4 8.7 1.0 CA A:VAL482 4.6 10.1 1.0 CG2 A:THR529 4.6 8.2 1.0 F A:TXV819 4.7 8.8 1.0 C20 A:TXV819 4.7 8.0 1.0 O A:VAL482 4.8 10.1 1.0 CB A:VAL471 4.8 9.9 1.0 CB A:THR529 4.8 8.2 1.0 CG A:LYS483 4.9 11.4 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Braf in Complex with A Hybrid Compound 6


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 A Hybrid Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F819 b:8.8 occ:1.00 F A:TXV819 0.0 8.8 1.0 C16 A:TXV819 1.3 8.3 1.0 C15 A:TXV819 2.3 7.9 1.0 C11 A:TXV819 2.4 8.3 1.0 O A:TXV819 2.7 8.5 1.0 C17 A:TXV819 2.8 7.8 1.0 N1 A:TXV819 2.9 8.6 1.0 O A:ASP594 3.0 8.9 1.0 O1 A:TXV819 3.0 8.3 1.0 C10 A:TXV819 3.0 8.6 1.0 CA A:PHE595 3.4 9.2 1.0 CD1 A:PHE595 3.5 9.6 1.0 C A:ASP594 3.5 8.5 1.0 O A:HOH965 3.5 10.3 1.0 C14 A:TXV819 3.6 8.0 1.0 O A:HOH999 3.6 10.0 1.0 C12 A:TXV819 3.6 8.3 1.0 N A:PHE595 3.7 8.6 1.0 C18 A:TXV819 3.8 8.0 1.0 CG A:PHE595 3.9 9.2 1.0 CD2 A:LEU514 4.1 8.3 1.0 C13 A:TXV819 4.1 8.0 1.0 CE1 A:PHE595 4.1 9.8 1.0 CB A:PHE595 4.1 9.2 1.0 N A:ASP594 4.3 8.1 1.0 C19 A:TXV819 4.4 7.8 1.0 C A:PHE595 4.4 9.7 1.0 C8 A:TXV819 4.4 9.0 1.0 CA A:ASP594 4.6 8.4 1.0 F1 A:TXV819 4.7 8.1 1.0 O A:PHE595 4.8 10.3 1.0 CD2 A:PHE595 4.8 9.1 1.0 C21 A:TXV819 5.0 7.9 1.0 CZ A:PHE595 5.0 9.5 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Braf in Complex with A Hybrid Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Braf in Complex with A Hybrid Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F803 b:11.5 occ:1.00 F1 B:TXV803 0.0 11.5 1.0 C14 B:TXV803 1.3 10.6 1.0 C13 B:TXV803 2.3 10.3 1.0 C15 B:TXV803 2.3 10.1 1.0 C17 B:TXV803 2.8 10.3 1.0 C18 B:TXV803 3.2 9.8 1.0 CB B:ALA481 3.2 11.0 1.0 C19 B:TXV803 3.3 9.6 1.0 C12 B:TXV803 3.6 10.5 1.0 C16 B:TXV803 3.6 10.7 1.0 O1 B:TXV803 3.7 10.9 1.0 CG1 B:VAL471 3.8 14.7 1.0 OG1 B:THR529 3.8 10.8 1.0 C B:ALA481 3.8 11.5 1.0 N B:LYS483 3.9 13.7 1.0 CB B:LYS483 3.9 15.7 1.0 N B:VAL482 4.0 12.0 1.0 C11 B:TXV803 4.1 11.0 1.0 O B:ALA481 4.1 11.9 1.0 C B:VAL482 4.1 13.3 1.0 CA B:ALA481 4.1 11.1 1.0 CG2 B:VAL471 4.2 15.6 1.0 C21 B:TXV803 4.3 9.9 1.0 N2 B:TXV803 4.3 9.5 1.0 CA B:LYS483 4.4 15.3 1.0 O B:ILE527 4.4 12.2 1.0 CA B:VAL482 4.5 12.9 1.0 O B:VAL482 4.6 13.3 1.0 CB B:VAL471 4.6 14.9 1.0 F B:TXV803 4.7 10.8 1.0 CG2 B:THR529 4.7 9.8 1.0 C20 B:TXV803 4.8 10.1 1.0 CB B:THR529 4.8 9.6 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Braf in Complex with A Hybrid Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Braf in Complex with A Hybrid Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F803 b:10.8 occ:1.00 F B:TXV803 0.0 10.8 1.0 C16 B:TXV803 1.4 10.7 1.0 C15 B:TXV803 2.4 10.1 1.0 C11 B:TXV803 2.4 11.0 1.0 O B:TXV803 2.6 11.3 1.0 C17 B:TXV803 2.8 10.3 1.0 N1 B:TXV803 2.8 11.4 1.0 C10 B:TXV803 3.0 12.3 1.0 O B:ASP594 3.0 14.3 1.0 O1 B:TXV803 3.0 10.9 1.0 O B:HOH925 3.3 20.2 1.0 CA B:PHE595 3.4 14.7 1.0 C B:ASP594 3.5 14.0 1.0 CD1 B:PHE595 3.5 14.2 1.0 O B:HOH919 3.5 24.6 1.0 C14 B:TXV803 3.6 10.6 1.0 C12 B:TXV803 3.6 10.5 1.0 N B:PHE595 3.7 14.3 1.0 C18 B:TXV803 3.8 9.8 1.0 CG B:PHE595 4.0 13.8 1.0 CE1 B:PHE595 4.0 14.2 1.0 CD2 B:LEU514 4.0 9.7 1.0 N B:ASP594 4.1 12.4 1.0 C13 B:TXV803 4.1 10.3 1.0 CB B:PHE595 4.2 14.4 1.0 C19 B:TXV803 4.3 9.6 1.0 C8 B:TXV803 4.4 12.4 1.0 CA B:ASP594 4.4 13.9 1.0 C B:PHE595 4.5 16.1 1.0 F1 B:TXV803 4.7 11.5 1.0 O B:PHE595 4.8 16.8 1.0 CD2 B:PHE595 4.8 13.7 1.0 CZ B:PHE595 4.9 13.4 1.0 C21 B:TXV803 5.0 9.9 1.0

A.Chaikuad, P.Bonnet, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of Braf in Complex with A Hybrid Compound 6 To Be Published.