Fluorine in PDB 4mbj: Human B-Raf Kinase Domain in Complex with An Imidazopyridine-Based Inhibitor

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

The structure of Human B-Raf Kinase Domain in Complex with An Imidazopyridine-Based Inhibitor, PDB code: 4mbj 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)	30.00 / 3.60
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.970, 106.970, 152.440, 90.00, 90.00, 90.00
R / Rfree (%)	27.6 / 32.8

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

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human B-Raf Kinase Domain in Complex with An Imidazopyridine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:82.3 occ:1.00 F19 A:DFS801 0.0 82.3 1.0 C18 A:DFS801 1.4 78.1 1.0 C12 A:DFS801 2.3 74.5 1.0 C17 A:DFS801 2.4 78.7 1.0 O13 A:DFS801 2.5 70.7 1.0 C11 A:DFS801 2.8 70.2 1.0 CG2 A:VAL471 2.8 59.0 1.0 CD A:LYS483 3.0 48.4 1.0 C14 A:DFS801 3.6 74.9 1.0 C16 A:DFS801 3.7 75.7 1.0 CG A:LYS483 3.7 50.0 1.0 CB A:LYS483 3.9 52.6 1.0 CG1 A:VAL471 3.9 58.5 1.0 CB A:VAL471 3.9 59.0 1.0 N10 A:DFS801 4.1 64.8 1.0 CE A:LYS483 4.1 47.3 1.0 C15 A:DFS801 4.1 74.5 1.0 NZ A:LYS483 4.4 46.7 1.0 CZ A:PHE468 4.5 85.0 1.0 F20 A:DFS801 4.7 77.7 1.0 CE1 A:PHE468 4.8 85.7 1.0 CA A:VAL471 5.0 60.3 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human B-Raf Kinase Domain in Complex with An Imidazopyridine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:77.7 occ:1.00 F20 A:DFS801 0.0 77.7 1.0 C14 A:DFS801 1.3 74.9 1.0 C12 A:DFS801 2.3 74.5 1.0 C15 A:DFS801 2.4 74.5 1.0 N10 A:DFS801 2.4 64.8 1.0 CD2 A:LEU514 2.6 32.9 1.0 C11 A:DFS801 2.8 70.2 1.0 N21 A:DFS801 2.9 73.0 1.0 OG1 A:THR529 3.4 39.6 1.0 C18 A:DFS801 3.5 78.1 1.0 CD1 A:LEU514 3.6 31.5 1.0 CG A:LEU514 3.6 32.8 1.0 C16 A:DFS801 3.6 75.7 1.0 C5 A:DFS801 3.7 59.7 1.0 CG2 A:THR529 3.7 40.9 1.0 O13 A:DFS801 4.0 70.7 1.0 CB A:THR529 4.0 39.0 1.0 C17 A:DFS801 4.1 78.7 1.0 C4 A:DFS801 4.1 58.1 1.0 CB A:LEU514 4.5 33.7 1.0 CE1 A:PHE583 4.5 50.4 1.0 S22 A:DFS801 4.6 71.6 1.0 F19 A:DFS801 4.7 82.3 1.0 CZ A:PHE583 4.7 50.0 1.0 C6 A:DFS801 4.8 58.2 1.0 O A:GLY593 4.8 52.8 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human B-Raf Kinase Domain in Complex with An Imidazopyridine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:38.9 occ:1.00 F19 B:DFS801 0.0 38.9 1.0 C18 B:DFS801 1.4 39.6 1.0 C12 B:DFS801 2.4 40.2 1.0 C17 B:DFS801 2.4 39.3 1.0 C11 B:DFS801 2.8 39.9 1.0 N10 B:DFS801 3.0 39.3 1.0 CB B:LYS483 3.5 52.6 1.0 O13 B:DFS801 3.6 40.7 1.0 C14 B:DFS801 3.6 40.5 1.0 C16 B:DFS801 3.7 39.2 1.0 N B:LYS483 3.7 51.2 1.0 CG1 B:VAL471 3.9 56.8 1.0 C B:VAL482 4.0 48.6 1.0 CB B:ALA481 4.1 41.2 1.0 OG1 B:THR529 4.1 39.1 1.0 C5 B:DFS801 4.1 37.8 1.0 C15 B:DFS801 4.1 39.7 1.0 CA B:LYS483 4.2 53.7 1.0 O B:ILE527 4.2 42.3 1.0 CG2 B:THR529 4.2 40.7 1.0 N B:VAL482 4.3 43.1 1.0 C B:ALA481 4.3 41.8 1.0 CA B:VAL482 4.4 45.9 1.0 O B:ALA481 4.4 41.2 1.0 CG B:LYS483 4.4 51.3 1.0 CG2 B:VAL471 4.5 57.7 1.0 O B:VAL482 4.5 49.7 1.0 CD B:LYS483 4.5 49.3 1.0 C6 B:DFS801 4.6 37.8 1.0 F20 B:DFS801 4.8 43.6 1.0 CB B:VAL471 4.8 57.4 1.0 CB B:THR529 4.8 39.1 1.0 CA B:ALA481 4.8 41.7 1.0 N B:THR529 5.0 37.8 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human B-Raf Kinase Domain in Complex with An Imidazopyridine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:43.6 occ:1.00 F20 B:DFS801 0.0 43.6 1.0 C14 B:DFS801 1.4 40.5 1.0 C15 B:DFS801 2.4 39.7 1.0 C12 B:DFS801 2.4 40.2 1.0 N21 B:DFS801 2.7 37.0 1.0 C11 B:DFS801 2.9 39.9 1.0 O13 B:DFS801 3.2 40.7 1.0 O B:GLY593 3.3 47.8 1.0 C B:GLY593 3.5 47.2 1.0 C18 B:DFS801 3.7 39.6 1.0 CD2 B:LEU514 3.7 32.8 1.0 C16 B:DFS801 3.7 39.2 1.0 N10 B:DFS801 3.7 39.3 1.0 CA B:GLY593 3.9 46.3 1.0 CZ B:PHE583 4.0 50.0 1.0 S22 B:DFS801 4.0 33.9 1.0 CE1 B:PHE583 4.0 49.0 1.0 N B:ASP594 4.1 49.0 1.0 C17 B:DFS801 4.2 39.3 1.0 CA B:ASP594 4.2 52.4 1.0 C24 B:DFS801 4.2 31.8 1.0 O27 B:DFS801 4.6 33.3 1.0 CG B:LEU514 4.6 33.6 1.0 CD1 B:LEU514 4.6 33.2 1.0 C23 B:DFS801 4.8 33.2 1.0 F19 B:DFS801 4.8 38.9 1.0 O26 B:DFS801 4.8 33.4 1.0 CB B:ASP594 4.8 55.5 1.0 C5 B:DFS801 4.8 37.8 1.0 CB B:LEU514 5.0 32.3 1.0

B.J.Newhouse, S.Wenglowsky, J.Grina, E.R.Laird, W.C.Voegtli, L.Ren, K.Ahrendt, A.Buckmelter, S.L.Gloor, N.Klopfenstein, J.Rudolph, Z.Wen, X.Li, B.Feng. Imidazo[4,5-B]Pyridine Inhibitors of B-Raf Kinase. Bioorg.Med.Chem.Lett. V. 23 5896 2013.
ISSN: ISSN 0960-894X
PubMed: 24042006
DOI: 10.1016/J.BMCL.2013.08.086