Fluorine in PDB 6uuo: Crystal Structure of Braf Kinase Domain Bound to the Protac P4B

All present enzymatic activity of Crystal Structure of Braf Kinase Domain Bound to the Protac P4B:
2.7.11.1;

The structure of Crystal Structure of Braf Kinase Domain Bound to the Protac P4B, PDB code: 6uuo was solved by P.Maisonneuve, G.Posternak, I.Kurinov, F.Sicheri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.95 / 3.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.059, 104.244, 109.904, 90.00, 90.00, 90.00
R / Rfree (%)	26.3 / 28.8

The binding sites of Fluorine atom in the Crystal Structure of Braf Kinase Domain Bound to the Protac P4B (pdb code 6uuo). 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 Braf Kinase Domain Bound to the Protac P4B, PDB code: 6uuo:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Braf Kinase Domain Bound to the Protac P4B


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 Braf Kinase Domain Bound to the Protac P4B within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:0.1 occ:1.00 F10 A:QH1801 0.0 0.1 1.0 C09 A:QH1801 1.4 0.0 1.0 C11 A:QH1801 2.3 96.7 1.0 C08 A:QH1801 2.3 91.1 1.0 OD1 A:ASP594 2.8 98.6 1.0 N07 A:QH1801 2.8 92.8 1.0 N12 A:QH1801 2.9 0.1 1.0 N A:ASP594 3.0 0.3 1.0 C16 A:QH1801 3.2 0.1 1.0 CG A:ASP594 3.3 0.8 1.0 C17 A:QH1801 3.4 0.0 1.0 CA A:ASP594 3.5 0.2 1.0 C38 A:QH1801 3.6 97.8 1.0 C41 A:QH1801 3.6 91.8 1.0 OD2 A:ASP594 3.9 99.2 1.0 C A:GLY593 3.9 97.4 1.0 CB A:ASP594 4.0 0.5 1.0 C13 A:QH1801 4.0 98.6 1.0 C40 A:QH1801 4.1 0.3 1.0 CA A:GLY593 4.1 96.2 1.0 CD2 A:LEU514 4.1 91.8 1.0 S04 A:QH1801 4.3 97.9 1.0 C15 A:QH1801 4.4 0.8 1.0 C18 A:QH1801 4.6 0.7 1.0 F39 A:QH1801 4.7 0.4 1.0 C14 A:QH1801 4.8 0.6 1.0 C03 A:QH1801 4.9 0.8 1.0 C A:ASP594 5.0 0.2 1.0 O A:GLY593 5.0 99.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Braf Kinase Domain Bound to the Protac P4B


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 Braf Kinase Domain Bound to the Protac P4B within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:0.4 occ:1.00 F39 A:QH1801 0.0 0.4 1.0 C38 A:QH1801 1.4 97.8 1.0 C40 A:QH1801 2.3 0.3 1.0 C11 A:QH1801 2.4 96.7 1.0 N12 A:QH1801 2.8 0.1 1.0 C13 A:QH1801 3.1 98.6 1.0 O A:ALA481 3.5 86.2 1.0 C09 A:QH1801 3.6 0.0 1.0 C41 A:QH1801 3.6 91.8 1.0 CB A:LYS483 3.8 83.5 1.0 C A:ALA481 3.9 84.6 1.0 N A:LYS483 3.9 0.8 1.0 OG1 A:THR529 3.9 62.7 1.0 CB A:ALA481 4.0 79.7 1.0 C16 A:QH1801 4.0 0.1 1.0 C08 A:QH1801 4.2 91.1 1.0 O A:ILE527 4.2 95.9 1.0 C A:VAL482 4.2 0.5 1.0 N A:VAL482 4.3 83.9 1.0 C14 A:QH1801 4.3 0.6 1.0 CA A:LYS483 4.4 96.3 1.0 CA A:VAL482 4.5 85.5 1.0 CG2 A:THR529 4.5 76.9 1.0 CG2 A:VAL471 4.5 0.9 1.0 CA A:ALA481 4.6 75.2 1.0 F10 A:QH1801 4.7 0.1 1.0 C15 A:QH1801 4.7 0.8 1.0 CB A:THR529 4.8 73.2 1.0 C17 A:QH1801 4.9 0.0 1.0 O A:VAL482 4.9 0.9 1.0 N A:THR529 4.9 87.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Braf Kinase Domain Bound to the Protac P4B


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 Braf Kinase Domain Bound to the Protac P4B within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:0.6 occ:1.00 F10 B:QH1801 0.0 0.6 1.0 C09 B:QH1801 1.4 90.8 1.0 C11 B:QH1801 2.4 84.5 1.0 C08 B:QH1801 2.4 88.9 1.0 N07 B:QH1801 2.8 87.8 1.0 N12 B:QH1801 2.9 78.1 1.0 C16 B:QH1801 3.2 83.5 1.0 C17 B:QH1801 3.3 88.1 1.0 N B:ASP594 3.4 77.6 1.0 C38 B:QH1801 3.6 77.5 1.0 C41 B:QH1801 3.6 87.7 1.0 C13 B:QH1801 4.0 77.8 1.0 CA B:ASP594 4.0 86.5 1.0 C40 B:QH1801 4.1 77.6 1.0 C B:GLY593 4.1 76.7 1.0 CA B:GLY593 4.2 78.8 1.0 CD2 B:LEU514 4.3 77.1 1.0 CB B:ASP594 4.3 95.8 1.0 S04 B:QH1801 4.3 72.4 1.0 C15 B:QH1801 4.5 86.7 1.0 C18 B:QH1801 4.5 93.2 1.0 F39 B:QH1801 4.7 73.5 1.0 C03 B:QH1801 4.8 83.8 1.0 C14 B:QH1801 4.9 75.0 1.0 CD B:LYS483 4.9 83.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Braf Kinase Domain Bound to the Protac P4B


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 Braf Kinase Domain Bound to the Protac P4B within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:73.5 occ:1.00 F39 B:QH1801 0.0 73.5 1.0 C38 B:QH1801 1.4 77.5 1.0 C40 B:QH1801 2.3 77.6 1.0 C11 B:QH1801 2.4 84.5 1.0 N12 B:QH1801 2.8 78.1 1.0 C13 B:QH1801 3.0 77.8 1.0 O B:ALA481 3.4 70.7 1.0 C09 B:QH1801 3.6 90.8 1.0 C41 B:QH1801 3.6 87.7 1.0 C B:ALA481 3.7 67.9 1.0 N B:LYS483 3.7 69.3 1.0 CB B:LYS483 3.7 91.0 1.0 OG1 B:THR529 3.8 77.0 1.0 CB B:ALA481 3.8 78.4 1.0 C B:VAL482 4.0 71.7 1.0 C16 B:QH1801 4.0 83.5 1.0 N B:VAL482 4.0 61.5 1.0 O B:ILE527 4.2 80.4 1.0 C08 B:QH1801 4.2 88.9 1.0 C14 B:QH1801 4.2 75.0 1.0 CA B:LYS483 4.2 80.5 1.0 CA B:VAL482 4.3 64.2 1.0 CG2 B:THR529 4.4 71.2 1.0 CA B:ALA481 4.4 69.6 1.0 O B:VAL482 4.6 83.7 1.0 CB B:THR529 4.7 69.5 1.0 F10 B:QH1801 4.7 0.6 1.0 C15 B:QH1801 4.7 86.7 1.0 N B:THR529 4.8 62.2 1.0 CG B:LYS483 4.9 86.8 1.0 C17 B:QH1801 5.0 88.1 1.0

P.Maisonneuve, X.Tang, G.Posternak, T.Jin, Z.Yin, C.Colwill, B.Larsen, C.Wong, S.Maier, A.C.Gingras, R.Batey, M.Taipale, A.Aman, M.Prakesch, G.Poda, D.Uehling, R.Al-Awar, H.Lavoie, I.Kurinov, M.Therrien, F.Sicheri. Functional Characterization of A Protac Directed Against BRAFV600E To Be Published.