Fluorine in PDB 4ehg: B-Raf Kinase Domain in Complex with An Aminopyridimine-Based Inhibitor

All present enzymatic activity of B-Raf Kinase Domain in Complex with An Aminopyridimine-Based Inhibitor:
2.7.11.1;

The structure of B-Raf Kinase Domain in Complex with An Aminopyridimine-Based Inhibitor, PDB code: 4ehg was solved by W.C.Voegtli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.57 / 3.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.499, 100.499, 161.305, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 27

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

Fluorine binding site 1 out of 4 in the B-Raf Kinase Domain in Complex with An Aminopyridimine-Based Inhibitor


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 An Aminopyridimine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:38.5 occ:1.00 F18 A:RI9801 0.0 38.5 1.0 C17 A:RI9801 1.3 37.4 1.0 C16 A:RI9801 2.4 37.4 1.0 C12 A:RI9801 2.4 37.5 1.0 N11 A:RI9801 2.9 36.5 1.0 CB A:ALA481 3.1 17.3 1.0 C A:ALA481 3.4 17.5 1.0 N A:VAL482 3.4 17.8 1.0 N A:LYS483 3.6 20.0 1.0 O A:ALA481 3.6 17.6 1.0 C15 A:RI9801 3.7 37.0 1.0 C13 A:RI9801 3.7 38.3 1.0 CG1 A:VAL471 3.7 21.4 1.0 OG1 A:THR529 3.8 17.1 1.0 C A:VAL482 3.8 18.8 1.0 CA A:ALA481 3.8 17.4 1.0 C2 A:RI9801 3.9 35.5 1.0 CA A:VAL482 3.9 18.2 1.0 O A:ILE527 4.1 17.9 1.0 C14 A:RI9801 4.2 37.6 1.0 CB A:LYS483 4.2 21.7 1.0 CA A:LYS483 4.4 21.6 1.0 N5 A:RI9801 4.4 35.4 1.0 O1 A:RI9801 4.4 35.5 1.0 O A:VAL482 4.5 18.5 1.0 N3 A:RI9801 4.6 35.8 1.0 N A:THR529 4.7 16.7 1.0 CG2 A:THR529 4.7 17.5 1.0 CB A:THR529 4.8 17.1 1.0 F19 A:RI9801 4.8 39.3 1.0 C4 A:RI9801 4.9 36.2 1.0 CB A:VAL471 4.9 21.6 1.0 CG2 A:VAL471 4.9 21.7 1.0 N A:ALA481 5.0 17.8 1.0

Fluorine binding site 2 out of 4 in the B-Raf Kinase Domain in Complex with An Aminopyridimine-Based Inhibitor


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 An Aminopyridimine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:39.3 occ:1.00 F19 A:RI9801 0.0 39.3 1.0 C13 A:RI9801 1.4 38.3 1.0 C12 A:RI9801 2.4 37.5 1.0 C14 A:RI9801 2.4 37.6 1.0 N11 A:RI9801 2.7 36.5 1.0 N20 A:RI9801 2.8 36.7 1.0 O1 A:RI9801 2.9 35.5 1.0 C2 A:RI9801 3.0 35.5 1.0 CD2 A:LEU514 3.2 7.5 1.0 N A:ASP594 3.6 29.4 1.0 C17 A:RI9801 3.7 37.4 1.0 C15 A:RI9801 3.7 37.0 1.0 CE1 A:PHE583 4.0 19.2 1.0 CA A:GLY593 4.0 27.8 1.0 N3 A:RI9801 4.0 35.8 1.0 C A:GLY593 4.1 28.6 1.0 CB A:ASP594 4.1 30.4 1.0 CA A:ASP594 4.1 30.4 1.0 C16 A:RI9801 4.2 37.4 1.0 CZ A:PHE583 4.4 19.7 1.0 S21 A:RI9801 4.5 35.5 1.0 CG A:LEU514 4.7 9.0 1.0 F18 A:RI9801 4.8 38.5 1.0 N5 A:RI9801 4.9 35.4 1.0 C4 A:RI9801 4.9 36.2 1.0 NZ A:LYS483 4.9 23.1 1.0 OD2 A:ASP594 4.9 30.3 1.0 O24 A:RI9801 5.0 36.4 1.0 CG A:ASP594 5.0 30.3 1.0

Fluorine binding site 3 out of 4 in the B-Raf Kinase Domain in Complex with An Aminopyridimine-Based Inhibitor


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 An Aminopyridimine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:44.8 occ:1.00 F18 B:RI9801 0.0 44.8 1.0 C17 B:RI9801 1.4 44.9 1.0 C16 B:RI9801 2.4 44.9 1.0 C12 B:RI9801 2.4 44.8 1.0 N11 B:RI9801 2.9 44.8 1.0 N B:LYS483 3.5 40.7 1.0 C B:ALA481 3.6 35.0 1.0 CB B:ALA481 3.6 33.8 1.0 OG1 B:THR529 3.6 23.4 1.0 O B:ALA481 3.7 35.1 1.0 C15 B:RI9801 3.7 45.4 1.0 C B:VAL482 3.7 38.9 1.0 C13 B:RI9801 3.7 45.5 1.0 N B:VAL482 3.7 36.3 1.0 CG1 B:VAL471 3.8 43.8 1.0 C2 B:RI9801 3.8 44.2 1.0 CB B:LYS483 3.8 42.8 1.0 CA B:VAL482 3.9 37.5 1.0 O B:ILE527 4.0 25.2 1.0 CA B:LYS483 4.2 42.6 1.0 C14 B:RI9801 4.2 45.3 1.0 CA B:ALA481 4.3 33.9 1.0 N5 B:RI9801 4.3 42.7 1.0 O B:VAL482 4.3 39.1 1.0 O1 B:RI9801 4.3 44.6 1.0 CG2 B:THR529 4.5 23.0 1.0 N B:THR529 4.5 23.3 1.0 N3 B:RI9801 4.6 42.8 1.0 CB B:THR529 4.6 23.2 1.0 C4 B:RI9801 4.8 43.0 1.0 F19 B:RI9801 4.8 45.2 1.0 C B:ILE527 4.9 25.1 1.0 CB B:VAL471 5.0 44.2 1.0 CG2 B:VAL471 5.0 44.3 1.0

Fluorine binding site 4 out of 4 in the B-Raf Kinase Domain in Complex with An Aminopyridimine-Based Inhibitor


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 An Aminopyridimine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:45.2 occ:1.00 F19 B:RI9801 0.0 45.2 1.0 C13 B:RI9801 1.4 45.5 1.0 C14 B:RI9801 2.4 45.3 1.0 C12 B:RI9801 2.4 44.8 1.0 N20 B:RI9801 2.6 45.3 1.0 N11 B:RI9801 2.7 44.8 1.0 C2 B:RI9801 3.0 44.2 1.0 O1 B:RI9801 3.1 44.6 1.0 N B:ASP594 3.2 30.9 1.0 CD2 B:LEU514 3.3 13.8 1.0 C15 B:RI9801 3.7 45.4 1.0 C17 B:RI9801 3.7 44.9 1.0 CA B:ASP594 3.8 32.1 1.0 C B:GLY593 4.0 29.9 1.0 N3 B:RI9801 4.0 42.8 1.0 CB B:ASP594 4.0 32.6 1.0 CA B:GLY593 4.1 28.9 1.0 C16 B:RI9801 4.2 44.9 1.0 OD2 B:ASP594 4.2 37.0 1.0 C25 B:RI9801 4.3 47.9 1.0 S21 B:RI9801 4.3 46.8 1.0 CE1 B:PHE583 4.5 24.8 1.0 N5 B:RI9801 4.6 42.7 1.0 O24 B:RI9801 4.7 46.5 1.0 CG B:ASP594 4.7 34.1 1.0 C4 B:RI9801 4.7 43.0 1.0 CG B:LEU514 4.7 13.5 1.0 C22 B:RI9801 4.8 47.3 1.0 F18 B:RI9801 4.8 44.8 1.0 CZ B:PHE583 4.8 24.8 1.0 NZ B:LYS483 4.9 46.2 1.0 O B:GLY593 5.0 30.0 1.0

S.Mathieu, S.N.Gradl, L.Ren, Z.Wen, I.Aliagas, J.Gunzner-Toste, W.Lee, R.Pulk, G.Zhao, B.Alicke, J.W.Boggs, A.J.Buckmelter, E.F.Choo, V.Dinkel, S.L.Gloor, S.E.Gould, J.D.Hansen, G.Hastings, G.Hatzivassiliou, E.R.Laird, D.Moreno, Y.Ran, W.C.Voegtli, S.Wenglowsky, J.Grina, J.Rudolph. Potent and Selective Aminopyrimidine-Based B-Raf Inhibitors with Favorable Physicochemical and Pharmacokinetic Properties. J.Med.Chem. V. 55 2869 2012.
ISSN: ISSN 0022-2623
PubMed: 22335519
DOI: 10.1021/JM300016V