Fluorine in PDB 6hj2: Crystal Structure of Hpxr in Complex with Dabrafenib

The structure of Crystal Structure of Hpxr in Complex with Dabrafenib, PDB code: 6hj2 was solved by M.Granell, V.Delfosse, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.70 / 2.28
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.390, 91.390, 85.860, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 23.2

The binding sites of Fluorine atom in the Crystal Structure of Hpxr in Complex with Dabrafenib (pdb code 6hj2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Hpxr in Complex with Dabrafenib, PDB code: 6hj2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Hpxr in Complex with Dabrafenib


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 Hpxr in Complex with Dabrafenib within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:57.4 occ:0.85 F39 A:P06501 0.0 57.4 0.8 C32 A:P06501 1.4 57.4 0.8 C30 A:P06501 2.4 57.6 0.8 C31 A:P06501 2.4 57.0 0.8 N40 A:P06501 2.7 53.5 0.8 C16 A:P06501 2.7 54.1 0.8 C12 A:P06501 2.9 53.2 0.8 C2 A:P06501 3.0 56.2 0.8 OG A:SER247 3.1 44.8 1.0 F53 A:P06501 3.1 43.9 0.8 C4 A:P06501 3.3 54.5 0.8 C46 A:P06501 3.6 47.3 0.8 N3 A:P06501 3.7 58.9 0.8 C35 A:P06501 3.7 56.9 0.8 C33 A:P06501 3.7 58.2 0.8 N15 A:P06501 3.7 56.9 0.8 C43 A:P06501 3.9 52.9 0.8 S42 A:P06501 3.9 52.5 0.8 CE A:MET243 4.0 54.2 1.0 C7 A:P06501 4.1 57.1 0.8 C37 A:P06501 4.2 54.6 0.8 S13 A:P06501 4.3 53.7 0.8 C44 A:P06501 4.3 50.6 0.8 C1 A:P06501 4.4 66.3 0.8 O A:MET243 4.4 34.8 1.0 CB A:MET243 4.4 38.6 1.0 CB A:SER247 4.4 37.8 1.0 C14 A:P06501 4.5 58.9 0.8 N6 A:P06501 4.6 66.3 0.8 O54 A:P06501 4.9 47.2 0.8 C49 A:P06501 4.9 51.9 0.8 C A:MET243 5.0 37.7 1.0 O55 A:P06501 5.0 56.6 0.8

Fluorine binding site 2 out of 3 in the Crystal Structure of Hpxr in Complex with Dabrafenib


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 Hpxr in Complex with Dabrafenib within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.3 occ:0.85 F52 A:P06501 0.0 54.3 0.8 C49 A:P06501 1.5 51.9 0.8 C50 A:P06501 2.5 52.3 0.8 C43 A:P06501 2.6 52.9 0.8 O55 A:P06501 2.7 56.6 0.8 S42 A:P06501 3.2 52.5 0.8 O A:HIS407 3.4 41.7 1.0 CB A:HIS407 3.6 43.8 1.0 CD1 A:PHE281 3.6 47.4 1.0 CE1 A:PHE281 3.6 43.2 1.0 C A:HIS407 3.8 42.9 1.0 C47 A:P06501 3.8 51.2 0.8 C46 A:P06501 3.8 47.3 0.8 CZ A:PHE429 3.9 54.3 1.0 CD1 A:LEU411 4.0 51.7 1.0 CB A:LEU411 4.2 43.6 1.0 CE1 A:PHE429 4.2 52.0 1.0 O54 A:P06501 4.2 47.2 0.8 CA A:HIS407 4.3 41.0 1.0 C44 A:P06501 4.3 50.6 0.8 N A:THR408 4.4 38.2 1.0 ND1 A:HIS407 4.4 53.8 1.0 N40 A:P06501 4.5 53.5 0.8 CG A:HIS407 4.5 51.5 1.0 CG A:PHE281 4.7 40.1 1.0 C7 A:P06501 4.7 57.1 0.8 CZ A:PHE281 4.7 50.0 1.0 C31 A:P06501 4.7 57.0 0.8 CG A:LEU411 4.8 44.0 1.0 CA A:THR408 4.8 44.4 1.0 C33 A:P06501 4.9 58.2 0.8 F53 A:P06501 4.9 43.9 0.8 CE2 A:PHE429 5.0 52.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hpxr in Complex with Dabrafenib


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 Hpxr in Complex with Dabrafenib within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:43.9 occ:0.85 F53 A:P06501 0.0 43.9 0.8 C46 A:P06501 1.3 47.3 0.8 C44 A:P06501 2.3 50.6 0.8 C43 A:P06501 2.4 52.9 0.8 N40 A:P06501 2.9 53.5 0.8 S42 A:P06501 3.0 52.5 0.8 F39 A:P06501 3.1 57.4 0.8 O54 A:P06501 3.2 47.2 0.8 OG A:SER247 3.5 44.8 1.0 C47 A:P06501 3.6 51.2 0.8 C49 A:P06501 3.6 51.9 0.8 CE A:MET425 3.8 36.8 1.0 C31 A:P06501 3.9 57.0 0.8 C32 A:P06501 3.9 57.4 0.8 C50 A:P06501 4.1 52.3 0.8 CE2 A:PHE420 4.2 40.5 1.0 CD1 A:LEU411 4.4 51.7 1.0 CB A:SER247 4.4 37.8 1.0 O55 A:P06501 4.5 56.6 0.8 O A:MET243 4.6 34.8 1.0 CZ A:PHE420 4.6 46.5 1.0 C A:MET243 4.8 37.7 1.0 CB A:MET243 4.8 38.6 1.0 C7 A:P06501 4.9 57.1 0.8 F52 A:P06501 4.9 54.3 0.8 C4 A:P06501 5.0 54.5 0.8 N A:ALA244 5.0 38.3 1.0

M.Granell, V.Delfosse, W.Bourguet. Crystal Structure of Hpxr in Complex with Dabrafenib To Be Published.