Fluorine in PDB 4xv9: B-Raf Kinase Domain in Complex with PLX5568

All present enzymatic activity of B-Raf Kinase Domain in Complex with PLX5568:
2.7.11.1;

The structure of B-Raf Kinase Domain in Complex with PLX5568, PDB code: 4xv9 was solved by Y.Zhang, C.Zhang, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.63 / 2.00
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	119.297, 119.297, 52.507, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.8

The structure of B-Raf Kinase Domain in Complex with PLX5568 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the B-Raf Kinase Domain in Complex with PLX5568 (pdb code 4xv9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the B-Raf Kinase Domain in Complex with PLX5568, PDB code: 4xv9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:21.7 occ:1.00 F33 A:1OO801 0.0 21.7 1.0 C30 A:1OO801 1.3 21.8 1.0 F31 A:1OO801 2.1 21.8 1.0 F32 A:1OO801 2.2 22.4 1.0 C27 A:1OO801 2.3 21.7 1.0 C26 A:1OO801 2.9 20.5 1.0 O A:ILE592 3.4 16.8 1.0 C28 A:1OO801 3.4 21.9 1.0 CG2 A:ILE592 3.6 17.0 1.0 CD2 A:HIS574 3.6 17.8 1.0 CD1 A:LEU567 3.7 15.8 1.0 C A:ILE592 3.8 17.3 1.0 CG2 A:ILE513 3.8 16.1 1.0 NE2 A:HIS574 4.1 17.6 1.0 CA A:GLY593 4.1 18.8 1.0 CD1 A:ILE513 4.1 15.9 1.0 CB A:ILE592 4.1 16.5 1.0 N A:GLY593 4.2 18.1 1.0 C25 A:1OO801 4.3 20.7 1.0 CD2 A:LEU567 4.4 16.2 1.0 CG A:LEU567 4.6 15.8 1.0 C29 A:1OO801 4.6 22.2 1.0 CA A:ILE592 4.6 16.8 1.0 CG A:HIS574 4.8 18.0 1.0 C A:GLY593 4.8 20.0 1.0 CB A:ILE513 4.8 15.9 1.0 O A:GLY593 4.9 19.8 1.0 CG1 A:ILE513 4.9 16.0 1.0 C24 A:1OO801 5.0 21.6 1.0

Fluorine binding site 2 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:21.8 occ:1.00 F31 A:1OO801 0.0 21.8 1.0 C30 A:1OO801 1.3 21.8 1.0 F32 A:1OO801 2.1 22.4 1.0 F33 A:1OO801 2.1 21.7 1.0 C27 A:1OO801 2.3 21.7 1.0 C26 A:1OO801 2.9 20.5 1.0 C28 A:1OO801 3.4 21.9 1.0 CD2 A:LEU567 3.5 16.2 1.0 CG2 A:ILE513 3.6 16.1 1.0 CD1 A:LEU567 4.0 15.8 1.0 CG2 A:THR508 4.0 16.7 1.0 C25 A:1OO801 4.2 20.7 1.0 CG A:LEU567 4.3 15.8 1.0 CD2 A:LEU505 4.5 19.1 1.0 C29 A:1OO801 4.6 22.2 1.0 CD1 A:ILE513 4.8 15.9 1.0 CB A:THR508 4.8 16.1 1.0 OG1 A:THR508 4.8 15.6 1.0 C24 A:1OO801 4.9 21.6 1.0 CB A:ILE513 4.9 15.9 1.0 CG2 A:ILE572 4.9 19.4 1.0 O A:ILE592 5.0 16.8 1.0

Fluorine binding site 3 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:22.4 occ:1.00 F32 A:1OO801 0.0 22.4 1.0 C30 A:1OO801 1.3 21.8 1.0 F31 A:1OO801 2.1 21.8 1.0 F33 A:1OO801 2.2 21.7 1.0 C27 A:1OO801 2.3 21.7 1.0 C28 A:1OO801 2.7 21.9 1.0 CD2 A:HIS574 3.3 17.8 1.0 C26 A:1OO801 3.6 20.5 1.0 O A:HOH1034 3.8 32.5 1.0 CD1 A:LEU567 3.8 15.8 1.0 NE2 A:HIS574 3.9 17.6 1.0 CG A:HIS574 4.0 18.0 1.0 C29 A:1OO801 4.1 22.2 1.0 CD2 A:LEU567 4.5 16.2 1.0 CA A:HIS574 4.5 18.9 1.0 CB A:HIS574 4.5 18.2 1.0 O A:HOH991 4.8 37.2 1.0 C25 A:1OO801 4.8 20.7 1.0 CG2 A:ILE572 4.8 19.4 1.0 CG A:LEU567 4.8 15.8 1.0 CE1 A:HIS574 4.8 18.3 1.0 ND1 A:HIS574 4.9 18.2 1.0 C24 A:1OO801 5.0 21.6 1.0

Fluorine binding site 4 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:20.7 occ:1.00 F17 A:1OO801 0.0 20.7 1.0 C13 A:1OO801 1.3 20.1 1.0 C11 A:1OO801 2.4 20.7 1.0 C19 A:1OO801 2.5 20.6 1.0 N20 A:1OO801 2.8 21.4 1.0 C10 A:1OO801 2.9 20.9 1.0 O A:ASP594 3.0 24.4 1.0 C A:ASP594 3.1 23.4 1.0 CD2 A:LEU514 3.3 18.0 1.0 CD2 A:PHE595 3.3 21.3 1.0 N A:PHE595 3.3 23.2 1.0 O15 A:1OO801 3.3 21.7 1.0 N A:ASP594 3.3 21.2 1.0 CG A:PHE595 3.4 21.7 1.0 CA A:PHE595 3.5 24.0 1.0 CE2 A:PHE595 3.5 20.4 1.0 C09 A:1OO801 3.6 20.3 1.0 C34 A:1OO801 3.7 20.4 1.0 CD1 A:PHE595 3.7 20.7 1.0 C12 A:1OO801 3.8 20.8 1.0 CA A:ASP594 3.8 22.7 1.0 CZ A:PHE595 3.9 19.7 1.0 CE1 A:PHE595 4.0 19.3 1.0 CB A:PHE595 4.0 23.3 1.0 C08 A:1OO801 4.0 19.6 1.0 O A:HOH915 4.1 29.3 1.0 C18 A:1OO801 4.2 20.9 1.0 C A:GLY593 4.3 20.0 1.0 S21 A:1OO801 4.4 22.4 1.0 CA A:GLY593 4.5 18.8 1.0 CB A:ASP594 4.5 23.4 1.0 CG A:LEU514 4.7 17.3 1.0 C05 A:1OO801 4.8 21.2 1.0 NZ A:LYS483 4.8 23.2 1.0 C A:PHE595 4.8 25.5 1.0 F16 A:1OO801 4.9 22.0 1.0 O22 A:1OO801 5.0 22.1 1.0

Fluorine binding site 5 out of 5 in the B-Raf Kinase Domain in Complex with PLX5568


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of B-Raf Kinase Domain in Complex with PLX5568 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:22.0 occ:1.00 F16 A:1OO801 0.0 22.0 1.0 C12 A:1OO801 1.3 20.8 1.0 C18 A:1OO801 2.4 20.9 1.0 C11 A:1OO801 2.4 20.7 1.0 C10 A:1OO801 2.9 20.9 1.0 C09 A:1OO801 3.4 20.3 1.0 CG1 A:VAL471 3.5 24.2 1.0 N A:LYS483 3.5 24.4 1.0 CB A:ALA481 3.6 20.2 1.0 O15 A:1OO801 3.6 21.7 1.0 CB A:LYS483 3.6 24.6 1.0 C34 A:1OO801 3.7 20.4 1.0 C08 A:1OO801 3.7 19.6 1.0 C13 A:1OO801 3.8 20.1 1.0 C A:VAL482 3.9 24.4 1.0 CG2 A:VAL471 3.9 24.5 1.0 N A:VAL482 3.9 22.7 1.0 C A:ALA481 4.0 21.4 1.0 CA A:LYS483 4.0 25.3 1.0 CB A:VAL471 4.2 25.1 1.0 C19 A:1OO801 4.2 20.6 1.0 CA A:VAL482 4.3 23.6 1.0 OG1 A:THR529 4.3 18.1 1.0 O A:ALA481 4.3 20.4 1.0 CA A:ALA481 4.4 20.9 1.0 C05 A:1OO801 4.4 21.2 1.0 O A:VAL482 4.5 25.5 1.0 O A:ILE527 4.5 22.2 1.0 O A:HOH915 4.6 29.3 1.0 N07 A:1OO801 4.8 19.6 1.0 CA A:VAL471 4.8 26.2 1.0 CD A:LYS483 4.8 25.6 1.0 CG A:LYS483 4.8 25.8 1.0 F17 A:1OO801 4.9 20.7 1.0 CG2 A:THR529 5.0 18.4 1.0

C.Zhang, W.Spevak, Y.Zhang, E.A.Burton, Y.Ma, G.Habets, J.Zhang, J.Lin, T.Ewing, B.Matusow, G.Tsang, A.Marimuthu, H.Cho, G.Wu, W.Wang, D.Fong, H.Nguyen, S.Shi, P.Womack, M.Nespi, R.Shellooe, H.Carias, B.Powell, E.Light, L.Sanftner, J.Walters, J.Tsai, B.L.West, G.Visor, H.Rezaei, P.S.Lin, K.Nolop, P.N.Ibrahim, P.Hirth, G.Bollag. Raf Inhibitors That Evade Paradoxical Mapk Pathway Activation. Nature V. 526 583 2015.
ISSN: ESSN 1476-4687
PubMed: 26466569
DOI: 10.1038/NATURE14982