Fluorine in PDB 3skc: Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine Inhibitor

All present enzymatic activity of Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine Inhibitor:
2.7.11.1;

The structure of Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine Inhibitor, PDB code: 3skc was solved by W.C.Voegtli, H.L.Sturgis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.30 / 3.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	107.900, 107.900, 151.470, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 27.4

The binding sites of Fluorine atom in the Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine Inhibitor (pdb code 3skc). 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 in Complex with An Amide Linked Pyrazolopyridine Inhibitor, PDB code: 3skc:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine 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 in Complex with An Amide Linked Pyrazolopyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:42.3 occ:1.00 F9 A:BR2801 0.0 42.3 1.0 C8 A:BR2801 1.3 42.7 1.0 C7 A:BR2801 2.4 41.2 1.0 C2 A:BR2801 2.4 43.7 1.0 C1 A:BR2801 2.9 43.7 1.0 N12 A:BR2801 3.1 43.4 1.0 CB A:ALA481 3.5 33.6 1.0 CB A:LYS483 3.5 48.7 1.0 N A:LYS483 3.5 44.9 1.0 C4 A:BR2801 3.6 43.2 1.0 C6 A:BR2801 3.6 42.8 1.0 OG1 A:THR529 3.7 29.5 1.0 C A:ALA481 3.8 36.8 1.0 C A:VAL482 3.9 42.2 1.0 O3 A:BR2801 3.9 44.4 1.0 O A:ILE527 3.9 38.3 1.0 O A:ALA481 3.9 35.1 1.0 N A:VAL482 4.0 38.6 1.0 CA A:LYS483 4.0 48.9 1.0 C5 A:BR2801 4.1 43.5 1.0 CG1 A:VAL471 4.2 54.1 1.0 CA A:VAL482 4.2 40.6 1.0 C13 A:BR2801 4.2 44.3 1.0 CG2 A:VAL471 4.2 54.1 1.0 CG2 A:THR529 4.3 28.1 1.0 CA A:ALA481 4.3 35.7 1.0 O A:VAL482 4.4 42.0 1.0 CB A:THR529 4.6 30.1 1.0 N A:THR529 4.7 31.6 1.0 CG A:LYS483 4.7 49.0 1.0 F10 A:BR2801 4.8 43.8 1.0 CD A:LYS483 4.8 48.8 1.0 CB A:VAL471 4.8 54.6 1.0 C A:ILE527 4.9 37.6 1.0 C14 A:BR2801 5.0 43.2 1.0

Fluorine binding site 2 out of 4 in the Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine 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 in Complex with An Amide Linked Pyrazolopyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:43.8 occ:1.00 F10 A:BR2801 0.0 43.8 1.0 C4 A:BR2801 1.3 43.2 1.0 C2 A:BR2801 2.3 43.7 1.0 C5 A:BR2801 2.4 43.5 1.0 C1 A:BR2801 2.7 43.7 1.0 N11 A:BR2801 2.7 44.4 1.0 O3 A:BR2801 2.8 44.4 1.0 OD2 A:ASP594 3.4 49.2 1.0 CD2 A:LEU514 3.5 21.2 1.0 N12 A:BR2801 3.6 43.4 1.0 C8 A:BR2801 3.7 42.7 1.0 C6 A:BR2801 3.7 42.8 1.0 CE1 A:PHE583 3.7 36.3 1.0 CZ A:PHE583 3.8 35.7 1.0 N A:ASP594 4.0 39.3 1.0 CG A:ASP594 4.1 46.0 1.0 C7 A:BR2801 4.2 41.2 1.0 CB A:ASP594 4.2 43.0 1.0 C A:GLY593 4.3 37.2 1.0 CA A:GLY593 4.3 34.3 1.0 CA A:ASP594 4.3 40.9 1.0 S24 A:BR2801 4.4 43.5 1.0 NZ A:LYS483 4.5 51.0 1.0 C13 A:BR2801 4.7 44.3 1.0 F9 A:BR2801 4.8 42.3 1.0 O32 A:BR2801 4.8 47.5 1.0 C25 A:BR2801 4.9 44.9 1.0 CG A:LEU514 5.0 21.6 1.0 CD1 A:PHE583 5.0 37.6 1.0

Fluorine binding site 3 out of 4 in the Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine 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 in Complex with An Amide Linked Pyrazolopyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:40.5 occ:1.00 F9 B:BR2801 0.0 40.5 1.0 C8 B:BR2801 1.4 39.1 1.0 C7 B:BR2801 2.4 38.5 1.0 C2 B:BR2801 2.4 38.5 1.0 C1 B:BR2801 2.8 38.1 1.0 N12 B:BR2801 2.9 38.6 1.0 CB B:ALA481 3.2 31.1 1.0 C4 B:BR2801 3.6 38.1 1.0 C6 B:BR2801 3.7 39.1 1.0 O3 B:BR2801 3.7 38.1 1.0 OG1 B:THR529 3.7 29.8 1.0 C B:ALA481 3.8 35.3 1.0 N B:LYS483 3.8 43.2 1.0 CB B:LYS483 3.9 46.9 1.0 CG1 B:VAL471 3.9 49.0 1.0 C13 B:BR2801 4.0 40.0 1.0 O B:ALA481 4.0 36.4 1.0 N B:VAL482 4.0 36.9 1.0 C B:VAL482 4.0 40.7 1.0 CG2 B:VAL471 4.1 50.0 1.0 CA B:ALA481 4.1 33.7 1.0 C5 B:BR2801 4.1 38.3 1.0 O B:ILE527 4.3 34.8 1.0 CA B:LYS483 4.3 46.7 1.0 CA B:VAL482 4.4 39.3 1.0 CG2 B:THR529 4.4 28.8 1.0 O B:VAL482 4.5 40.8 1.0 CB B:VAL471 4.6 49.4 1.0 CB B:THR529 4.7 29.3 1.0 C14 B:BR2801 4.7 41.0 1.0 F10 B:BR2801 4.7 41.5 1.0 C18 B:BR2801 4.8 40.5 1.0 N B:THR529 4.9 31.6 1.0 CD B:LYS483 5.0 46.3 1.0

Fluorine binding site 4 out of 4 in the Human B-Raf Kinase in Complex with An Amide Linked Pyrazolopyridine 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 in Complex with An Amide Linked Pyrazolopyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:41.5 occ:1.00 F10 B:BR2801 0.0 41.5 1.0 C4 B:BR2801 1.3 38.1 1.0 C2 B:BR2801 2.3 38.5 1.0 C5 B:BR2801 2.4 38.3 1.0 C1 B:BR2801 2.7 38.1 1.0 N11 B:BR2801 2.7 35.7 1.0 O3 B:BR2801 2.8 38.1 1.0 OD2 B:ASP594 3.3 46.4 1.0 CD2 B:LEU514 3.5 19.1 1.0 N12 B:BR2801 3.6 38.6 1.0 CE1 B:PHE583 3.6 34.0 1.0 CZ B:PHE583 3.6 33.7 1.0 C8 B:BR2801 3.6 39.1 1.0 C6 B:BR2801 3.7 39.1 1.0 N B:ASP594 3.9 39.3 1.0 CG B:ASP594 4.1 45.0 1.0 C7 B:BR2801 4.2 38.5 1.0 CB B:ASP594 4.2 42.7 1.0 CA B:GLY593 4.2 34.5 1.0 C B:GLY593 4.2 37.2 1.0 CA B:ASP594 4.3 41.8 1.0 S24 B:BR2801 4.4 34.0 1.0 NZ B:LYS483 4.6 47.0 1.0 C13 B:BR2801 4.6 40.0 1.0 F9 B:BR2801 4.7 40.5 1.0 CD1 B:PHE583 4.9 35.1 1.0 CE2 B:PHE583 4.9 34.2 1.0 O32 B:BR2801 4.9 36.4 1.0 C25 B:BR2801 4.9 35.2 1.0 CG B:LEU514 5.0 18.9 1.0

S.Wenglowsky, K.A.Ahrendt, A.J.Buckmelter, B.Feng, S.L.Gloor, S.Gradl, J.Grina, J.D.Hansen, E.R.Laird, P.Lunghofer, S.Mathieu, D.Moreno, B.Newhouse, L.Ren, T.Risom, J.Rudolph, J.Seo, H.L.Sturgis, W.C.Voegtli, Z.Wen. Pyrazolopyridine Inhibitors of B-RAFV600E. Part 2: Structure-Activity Relationships. Bioorg.Med.Chem.Lett. V. 21 5533 2011.
ISSN: ISSN 0960-894X
PubMed: 21802293
DOI: 10.1016/J.BMCL.2011.06.097