Fluorine in PDB 5sb4: Tubulin-Todalam-8-Complex

The structure of Tubulin-Todalam-8-Complex, PDB code: 5sb4 was solved by T.Muehlethaler, L.Milanos, J.A.Ortega, T.B.Blum, D.Gioia, A.E.Prota, A.Cavalli, M.O.Steinmetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.62 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.575, 157.329, 180.728, 90, 90, 90
R / Rfree (%)	19.8 / 23

The structure of Tubulin-Todalam-8-Complex also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Magnesium	(Mg)	5 atoms

The binding sites of Fluorine atom in the Tubulin-Todalam-8-Complex (pdb code 5sb4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Tubulin-Todalam-8-Complex, PDB code: 5sb4:

Fluorine binding site 1 out of 1 in the Tubulin-Todalam-8-Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tubulin-Todalam-8-Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F504 b:55.3 occ:1.00 F1 C:4B6504 0.0 55.3 1.0 C17 C:4B6504 1.3 48.1 1.0 C16 C:4B6504 2.4 44.0 1.0 C12 C:4B6504 2.4 50.0 1.0 N3 C:4B6504 2.8 50.9 1.0 CB C:SER165 3.1 46.7 1.0 C C:SER165 3.4 47.2 1.0 CD2 C:LEU167 3.5 44.3 1.0 N C:LYS166 3.6 43.9 1.0 C15 C:4B6504 3.6 46.2 1.0 C13 C:4B6504 3.6 52.5 1.0 O C:SER165 3.6 43.4 1.0 N C:LEU167 3.6 37.8 1.0 CG C:LEU167 3.7 41.4 1.0 C11 C:4B6504 3.7 53.4 1.0 C C:LYS166 3.8 37.8 1.0 CB C:LEU167 3.8 37.9 1.0 CA C:SER165 3.9 47.9 1.0 CA C:LYS166 4.0 41.7 1.0 C14 C:4B6504 4.1 53.2 1.0 O C:PHE135 4.2 38.0 1.0 OG C:SER165 4.2 56.4 1.0 CA C:LEU167 4.3 36.7 1.0 O C:LYS166 4.3 38.8 1.0 OE1 C:GLN256 4.4 52.2 1.0 S1 C:4B6504 4.6 53.6 1.0 NE2 C:GLN256 4.7 51.1 1.0 N2 C:4B6504 4.7 53.3 1.0 N C:PHE135 4.9 42.6 1.0

T.Muhlethaler, L.Milanos, J.A.Ortega, T.B.Blum, D.Gioia, B.Roy, A.E.Prota, A.Cavalli, M.O.Steinmetz. Rational Design of A Novel Tubulin Inhibitor with A Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. V. 61 04052 2022.
ISSN: ESSN 1521-3773
PubMed: 35404502
DOI: 10.1002/ANIE.202204052