Fluorine in PDB 4ehe: B-Raf Kinase Domain in Complex with An Aminothienopyrimidine-Based Inhibitor

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

The structure of B-Raf Kinase Domain in Complex with An Aminothienopyrimidine-Based Inhibitor, PDB code: 4ehe 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)	29.46 / 3.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	108.196, 108.196, 153.103, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 29.6

The binding sites of Fluorine atom in the B-Raf Kinase Domain in Complex with An Aminothienopyrimidine-Based Inhibitor (pdb code 4ehe). 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 Aminothienopyrimidine-Based Inhibitor, PDB code: 4ehe:
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 Aminothienopyrimidine-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 Aminothienopyrimidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:49.6 occ:1.00 F21 A:RI8801 0.0 49.6 1.0 C15 A:RI8801 1.3 49.1 1.0 C14 A:RI8801 2.3 48.7 1.0 C16 A:RI8801 2.4 48.8 1.0 N13 A:RI8801 2.7 48.8 1.0 N20 A:RI8801 2.8 48.3 1.0 C11 A:RI8801 3.2 50.9 1.0 CD2 A:LEU514 3.4 48.3 1.0 O12 A:RI8801 3.4 51.2 1.0 N A:ASP594 3.5 63.5 1.0 C19 A:RI8801 3.6 48.3 1.0 C17 A:RI8801 3.7 48.3 1.0 CA A:GLY593 3.8 61.8 1.0 C A:GLY593 4.0 62.8 1.0 C18 A:RI8801 4.2 48.1 1.0 C9 A:RI8801 4.2 50.7 1.0 CA A:ASP594 4.2 64.1 1.0 NZ A:LYS483 4.3 76.1 1.0 N6 A:RI8801 4.4 52.1 1.0 CB A:ASP594 4.4 63.9 1.0 S23 A:RI8801 4.5 49.3 1.0 C5 A:RI8801 4.6 51.8 1.0 F22 A:RI8801 4.7 49.3 1.0 CG A:LEU514 4.7 48.7 1.0 C27 A:RI8801 4.9 47.2 1.0

Fluorine binding site 2 out of 4 in the B-Raf Kinase Domain in Complex with An Aminothienopyrimidine-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 Aminothienopyrimidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:49.3 occ:1.00 F22 A:RI8801 0.0 49.3 1.0 C19 A:RI8801 1.3 48.3 1.0 C14 A:RI8801 2.3 48.7 1.0 C18 A:RI8801 2.4 48.1 1.0 N13 A:RI8801 2.7 48.8 1.0 CG1 A:VAL471 3.5 81.1 1.0 N A:LYS483 3.5 77.6 1.0 CB A:LYS483 3.6 79.1 1.0 C11 A:RI8801 3.6 50.9 1.0 OG1 A:THR529 3.6 60.4 1.0 C15 A:RI8801 3.6 49.1 1.0 C17 A:RI8801 3.7 48.3 1.0 CB A:ALA481 3.7 71.0 1.0 C A:ALA481 3.9 72.2 1.0 C A:VAL482 3.9 75.7 1.0 CA A:LYS483 4.0 79.1 1.0 O A:ALA481 4.0 72.3 1.0 N A:VAL482 4.0 73.5 1.0 O12 A:RI8801 4.1 51.2 1.0 C16 A:RI8801 4.1 48.8 1.0 O A:ILE527 4.2 64.5 1.0 N6 A:RI8801 4.2 52.1 1.0 CA A:VAL482 4.3 74.6 1.0 CA A:ALA481 4.4 71.2 1.0 C9 A:RI8801 4.4 50.7 1.0 CG2 A:THR529 4.5 60.4 1.0 C5 A:RI8801 4.6 51.8 1.0 O A:VAL482 4.6 75.7 1.0 CB A:THR529 4.7 60.6 1.0 F21 A:RI8801 4.7 49.6 1.0 CB A:VAL471 4.7 81.1 1.0 CG2 A:VAL471 4.7 81.1 1.0 CG A:LYS483 4.8 78.3 1.0 CD A:LYS483 4.8 78.8 1.0

Fluorine binding site 3 out of 4 in the B-Raf Kinase Domain in Complex with An Aminothienopyrimidine-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 Aminothienopyrimidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:44.3 occ:1.00 F21 B:RI8801 0.0 44.3 1.0 C15 B:RI8801 1.3 43.3 1.0 C14 B:RI8801 2.4 43.1 1.0 C16 B:RI8801 2.4 42.7 1.0 N20 B:RI8801 2.7 42.0 1.0 N13 B:RI8801 2.8 43.3 1.0 C11 B:RI8801 3.3 46.6 1.0 N B:ASP594 3.4 54.2 1.0 CD2 B:LEU514 3.4 37.2 1.0 O12 B:RI8801 3.4 46.8 1.0 C19 B:RI8801 3.7 42.8 1.0 C17 B:RI8801 3.7 42.6 1.0 CA B:GLY593 4.0 52.0 1.0 C B:GLY593 4.1 53.2 1.0 CA B:ASP594 4.1 55.1 1.0 C18 B:RI8801 4.2 42.1 1.0 CB B:ASP594 4.3 55.4 1.0 C9 B:RI8801 4.3 46.7 1.0 N6 B:RI8801 4.4 48.8 1.0 S23 B:RI8801 4.4 41.9 1.0 OD2 B:ASP594 4.5 60.0 1.0 NZ B:LYS483 4.6 61.9 1.0 C5 B:RI8801 4.6 47.8 1.0 F22 B:RI8801 4.7 44.6 1.0 CG B:LEU514 4.9 38.4 1.0 CG B:ASP594 4.9 56.8 1.0 O25 B:RI8801 4.9 42.0 1.0 C27 B:RI8801 5.0 38.5 1.0

Fluorine binding site 4 out of 4 in the B-Raf Kinase Domain in Complex with An Aminothienopyrimidine-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 Aminothienopyrimidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:44.6 occ:1.00 F22 B:RI8801 0.0 44.6 1.0 C19 B:RI8801 1.3 42.8 1.0 C14 B:RI8801 2.4 43.1 1.0 C18 B:RI8801 2.4 42.1 1.0 N13 B:RI8801 2.8 43.3 1.0 CB B:LYS483 3.5 63.4 1.0 CB B:ALA481 3.5 56.7 1.0 N B:LYS483 3.6 61.9 1.0 C11 B:RI8801 3.6 46.6 1.0 CG1 B:VAL471 3.6 61.9 1.0 C15 B:RI8801 3.6 43.3 1.0 C17 B:RI8801 3.6 42.6 1.0 C B:ALA481 3.7 57.5 1.0 OG1 B:THR529 3.8 53.2 1.0 O B:ALA481 3.8 57.2 1.0 C B:VAL482 3.9 60.4 1.0 N B:VAL482 4.0 58.4 1.0 CA B:LYS483 4.1 63.6 1.0 O12 B:RI8801 4.1 46.8 1.0 C16 B:RI8801 4.1 42.7 1.0 O B:ILE527 4.1 54.0 1.0 CA B:ALA481 4.2 57.0 1.0 CA B:VAL482 4.3 59.5 1.0 N6 B:RI8801 4.4 48.8 1.0 C9 B:RI8801 4.4 46.7 1.0 O B:VAL482 4.5 60.5 1.0 CD B:LYS483 4.5 63.0 1.0 CG B:LYS483 4.6 62.9 1.0 CG2 B:THR529 4.6 52.4 1.0 CB B:VAL471 4.7 61.9 1.0 C5 B:RI8801 4.7 47.8 1.0 CG2 B:VAL471 4.7 61.9 1.0 F21 B:RI8801 4.7 44.3 1.0 CB B:THR529 4.8 52.7 1.0 N B:THR529 5.0 52.9 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