Fluorine in PDB 4wo5: Crystal Structure of A Braf Kinase Domain Monomer

All present enzymatic activity of Crystal Structure of A Braf Kinase Domain Monomer:
2.7.11.1;

The structure of Crystal Structure of A Braf Kinase Domain Monomer, PDB code: 4wo5 was solved by D.A.Critton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.03 / 2.83
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.610, 72.748, 243.338, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 26

The structure of Crystal Structure of A Braf Kinase Domain Monomer also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of A Braf Kinase Domain Monomer (pdb code 4wo5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of A Braf Kinase Domain Monomer, PDB code: 4wo5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of A Braf Kinase Domain Monomer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Braf Kinase Domain Monomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:45.9 occ:1.00 F20 A:324801 0.0 45.9 1.0 C18 A:324801 1.3 44.8 1.0 C13 A:324801 2.4 42.3 1.0 C17 A:324801 2.4 44.3 1.0 N21 A:324801 2.8 41.0 1.0 C11 A:324801 2.8 41.6 1.0 O12 A:324801 3.0 44.4 1.0 CD2 A:LEU514 3.1 39.1 1.0 CA A:GLY593 3.4 32.6 1.0 N A:ASP594 3.5 37.4 1.0 CE1 A:PHE583 3.5 37.3 1.0 OD2 A:ASP594 3.6 63.7 1.0 C14 A:324801 3.6 40.5 1.0 C16 A:324801 3.6 44.0 1.0 CZ A:PHE583 3.8 36.5 1.0 C A:GLY593 3.8 39.7 1.0 C9 A:324801 3.9 39.6 1.0 C15 A:324801 4.1 41.2 1.0 S22 A:324801 4.3 38.9 1.0 C8 A:324801 4.4 38.9 1.0 CA A:ASP594 4.5 38.0 1.0 CG A:LEU514 4.6 39.1 1.0 CG A:ASP594 4.6 56.1 1.0 CD1 A:PHE583 4.6 37.2 1.0 N A:GLY593 4.7 32.3 1.0 OD1 A:ASN581 4.7 80.7 1.0 NZ A:LYS483 4.7 60.0 1.0 F19 A:324801 4.7 41.5 1.0 C25 A:324801 4.7 38.4 1.0 CB A:ASP594 4.9 40.8 1.0 O24 A:324801 4.9 40.9 1.0 O A:GLY593 5.0 40.9 1.0 C2 A:324801 5.0 39.4 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of A Braf Kinase Domain Monomer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Braf Kinase Domain Monomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:41.5 occ:1.00 F19 A:324801 0.0 41.5 1.0 C14 A:324801 1.3 40.5 1.0 C13 A:324801 2.3 42.3 1.0 C15 A:324801 2.3 41.2 1.0 C11 A:324801 2.8 41.6 1.0 C9 A:324801 3.2 39.6 1.0 CB A:ALA481 3.2 51.1 1.0 CG1 A:VAL471 3.3 42.7 1.0 C8 A:324801 3.4 38.9 1.0 C A:ALA481 3.6 51.0 1.0 C16 A:324801 3.6 44.0 1.0 C18 A:324801 3.6 44.8 1.0 OG1 A:THR529 3.6 43.8 1.0 O12 A:324801 3.6 44.4 1.0 N A:VAL482 3.7 45.9 1.0 O A:ALA481 3.9 50.2 1.0 C A:VAL482 3.9 48.8 1.0 N A:LYS483 3.9 43.8 1.0 CA A:ALA481 4.0 50.5 1.0 C17 A:324801 4.1 44.3 1.0 CA A:VAL482 4.2 45.1 1.0 C2 A:324801 4.3 39.4 1.0 O A:VAL482 4.3 49.3 1.0 CG2 A:VAL471 4.3 42.7 1.0 CB A:LYS483 4.4 44.4 1.0 CB A:VAL471 4.4 43.4 1.0 N7 A:324801 4.4 39.0 1.0 CA A:LYS483 4.5 43.2 1.0 O A:ILE527 4.7 44.8 1.0 F20 A:324801 4.7 45.9 1.0 CG2 A:THR529 4.7 41.3 1.0 CB A:THR529 4.7 43.4 1.0 C3 A:324801 4.9 39.9 1.0 CA A:VAL471 4.9 41.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of A Braf Kinase Domain Monomer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of A Braf Kinase Domain Monomer within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:46.1 occ:1.00 F20 B:324801 0.0 46.1 1.0 C18 B:324801 1.3 44.5 1.0 C17 B:324801 2.4 44.7 1.0 C13 B:324801 2.4 44.0 1.0 N21 B:324801 2.7 46.1 1.0 C11 B:324801 2.8 40.8 1.0 O12 B:324801 3.0 41.8 1.0 O B:HOH911 3.1 34.1 1.0 CD2 B:LEU514 3.5 42.8 1.0 O B:HOH941 3.5 35.5 1.0 N B:ASP594 3.6 48.8 1.0 C16 B:324801 3.6 44.0 1.0 C14 B:324801 3.6 45.4 1.0 CA B:GLY593 3.8 46.8 1.0 CE1 B:PHE583 3.8 39.5 1.0 C9 B:324801 3.9 36.6 1.0 C B:GLY593 3.9 52.5 1.0 C15 B:324801 4.1 44.3 1.0 S22 B:324801 4.2 47.0 1.0 CZ B:PHE583 4.3 38.3 1.0 CA B:ASP594 4.4 48.1 1.0 C8 B:324801 4.5 36.1 1.0 C25 B:324801 4.6 44.3 1.0 CB B:ASP594 4.7 50.2 1.0 F19 B:324801 4.8 46.2 1.0 O B:GLY593 4.8 53.3 1.0 OD1 B:ASN581 4.8 74.5 1.0 CD1 B:PHE583 4.8 38.8 1.0 N B:GLY593 4.9 46.5 1.0 CG B:LEU514 4.9 41.3 1.0 O24 B:324801 4.9 48.5 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of A Braf Kinase Domain Monomer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of A Braf Kinase Domain Monomer within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:46.2 occ:1.00 F19 B:324801 0.0 46.2 1.0 C14 B:324801 1.3 45.4 1.0 C15 B:324801 2.3 44.3 1.0 C13 B:324801 2.4 44.0 1.0 C11 B:324801 2.9 40.8 1.0 CB B:ALA481 3.1 43.7 1.0 C9 B:324801 3.2 36.6 1.0 C8 B:324801 3.4 36.1 1.0 C B:ALA481 3.4 46.3 1.0 C16 B:324801 3.6 44.0 1.0 OG1 B:THR529 3.6 45.0 1.0 N B:VAL482 3.6 42.8 1.0 C18 B:324801 3.6 44.5 1.0 O B:ALA481 3.7 45.0 1.0 O12 B:324801 3.8 41.8 1.0 C B:VAL482 3.8 48.9 1.0 CG1 B:VAL471 3.8 52.2 1.0 CA B:ALA481 3.9 43.0 1.0 N B:LYS483 4.0 47.4 1.0 CA B:VAL482 4.1 43.2 1.0 C17 B:324801 4.1 44.7 1.0 O B:VAL482 4.2 48.0 1.0 CG2 B:VAL471 4.3 52.6 1.0 C2 B:324801 4.4 36.9 1.0 CB B:LYS483 4.4 50.1 1.0 N7 B:324801 4.4 35.8 1.0 CA B:LYS483 4.6 47.9 1.0 O B:ILE527 4.6 44.0 1.0 CB B:VAL471 4.7 52.9 1.0 CB B:THR529 4.7 43.6 1.0 F20 B:324801 4.8 46.1 1.0 CG2 B:THR529 4.8 40.6 1.0 C3 B:324801 4.9 37.4 1.0 N B:ALA481 5.0 43.0 1.0

N.Thevakumaran, H.Lavoie, D.A.Critton, A.Tebben, M.A.Poupart, A.Marinier, F.Sicheri, M.Therrien. Crystal Structure of A Braf Kinase Domain Monomer Explains Basis For Allosteric Regulation Nat.Struct.Mol.Biol. 2014.
ISSN: ESSN 1545-9985
DOI: 10.1038/NSMB.2924