Fluorine in PDB 8s6j: Navms in Complex with Riluzole

The structure of Navms in Complex with Riluzole, PDB code: 8s6j was solved by D.Hollingworth, A.Sula, V.Mykhaylyk, B.A.Wallace, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	96.76 / 2.15
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.17, 109.17, 208.925, 90, 90, 90
R / Rfree (%)	22.9 / 24.5

The structure of Navms in Complex with Riluzole also contains other interesting chemical elements:

Sodium	(Na)	3 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Navms in Complex with Riluzole (pdb code 8s6j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Navms in Complex with Riluzole, PDB code: 8s6j:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Navms in Complex with Riluzole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Navms in Complex with Riluzole within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:98.5 occ:1.00 F1 A:657304 0.0 98.5 1.0 C7 A:657304 1.4 111.4 1.0 F2 A:657304 2.1 139.8 1.0 F3 A:657304 2.2 121.9 1.0 O1 A:657304 2.3 105.7 1.0 C6 A:657304 3.5 94.2 1.0 CE1 A:PHE172 3.8 30.8 1.0 CZ A:PHE214 3.9 52.6 1.0 CZ A:PHE172 4.0 28.3 1.0 C1 A:657304 4.1 75.9 1.0 CE A:MET175 4.4 37.9 1.0 CE1 A:PHE214 4.6 57.9 1.0 C5 A:657304 4.6 98.5 1.0 CE2 A:PHE214 4.7 60.3 1.0

Fluorine binding site 2 out of 3 in the Navms in Complex with Riluzole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Navms in Complex with Riluzole within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:139.8 occ:1.00 F2 A:657304 0.0 139.8 1.0 C7 A:657304 1.3 111.4 1.0 F3 A:657304 2.1 121.9 1.0 F1 A:657304 2.1 98.5 1.0 O1 A:657304 2.2 105.7 1.0 C6 A:657304 2.6 94.2 1.0 C1 A:657304 2.6 75.9 1.0 CZ A:PHE214 2.8 52.6 1.0 CE2 A:PHE214 3.0 60.3 1.0 CE1 A:PHE214 3.7 57.9 1.0 C5 A:657304 3.8 98.5 1.0 C2 A:657304 3.8 93.5 1.0 CD2 A:PHE214 4.1 59.2 1.0 CG1 A:VAL210 4.4 42.1 1.0 CD1 A:PHE214 4.6 52.5 1.0 C4 A:657304 4.7 96.6 1.0 C3 A:657304 4.7 87.8 1.0 CG A:PHE214 4.8 47.4 1.0 CG2 A:VAL210 4.9 55.1 1.0

Fluorine binding site 3 out of 3 in the Navms in Complex with Riluzole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Navms in Complex with Riluzole within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:121.9 occ:1.00 F3 A:657304 0.0 121.9 1.0 C7 A:657304 1.3 111.4 1.0 F2 A:657304 2.1 139.8 1.0 O1 A:657304 2.1 105.7 1.0 F1 A:657304 2.2 98.5 1.0 C1 A:657304 2.6 75.9 1.0 C6 A:657304 2.7 94.2 1.0 C2 A:657304 3.9 93.5 1.0 CZ A:PHE172 4.0 28.3 1.0 C5 A:657304 4.1 98.5 1.0 CE1 A:PHE172 4.5 30.8 1.0 CG2 A:THR176 4.5 29.3 1.0 CZ A:PHE214 4.5 52.6 1.0 CE2 A:PHE214 4.7 60.3 1.0 C3 A:657304 4.9 87.8 1.0

D.Hollingworth, A.Sula, V.Mykhaylyk, B.A.Wallace. Structural Basis For the Rescue of Hyperexcitable Cells By the Amyotrophic Lateral Sclerosis Drug Riluzole To Be Published 2024.