Fluorine in PDB 8pwk: Human HINT1 in Complex with Compound AT8003

The structure of Human HINT1 in Complex with Compound AT8003, PDB code: 8pwk was solved by C.Zimberger, B.Canard, F.Ferron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.86 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.961, 46.45, 63.771, 90, 94.98, 90
R / Rfree (%)	19 / 23.9

The structure of Human HINT1 in Complex with Compound AT8003 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Human HINT1 in Complex with Compound AT8003 (pdb code 8pwk). 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 Human HINT1 in Complex with Compound AT8003, PDB code: 8pwk:

Fluorine binding site 1 out of 1 in the Human HINT1 in Complex with Compound AT8003


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human HINT1 in Complex with Compound AT8003 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:47.8 occ:1.00 F A:I0H201 0.0 47.8 1.0 C10 A:I0H201 1.4 47.9 1.0 H14 A:I0H201 2.2 46.6 0.0 C11 A:I0H201 2.4 47.9 1.0 C6 A:I0H201 2.4 48.7 1.0 H A:I0H201 2.4 48.7 0.0 C9 A:I0H201 2.5 47.0 1.0 H15 A:I0H201 2.7 47.9 0.0 H16 A:I0H201 2.7 47.9 0.0 O5 A:I0H201 2.7 46.6 1.0 H1 A:I0H201 2.8 46.5 0.0 C7 A:I0H201 3.0 46.5 1.0 O A:I0H201 3.3 47.6 1.0 H17 A:I0H201 3.4 47.9 0.0 H2 A:I0H201 3.4 47.0 0.0 N5 A:I0H201 3.6 50.6 1.0 CD1 B:TRP123 3.9 22.6 1.0 CB B:TRP123 4.1 21.6 1.0 CG B:TRP123 4.1 21.8 1.0 N3 A:I0H201 4.2 52.1 1.0 C3 A:I0H201 4.3 51.6 1.0 C8 A:I0H201 4.5 45.1 1.0 NE1 B:TRP123 4.6 22.7 1.0 C5 A:I0H201 4.7 51.2 1.0 H10 A:I0H201 4.9 45.1 0.0 H9 A:I0H201 4.9 51.2 0.0 CD2 B:TRP123 4.9 21.4 1.0

A.Chazot, C.Zimberger, M.Feracci, A.Moussa, S.Good, J.P.Sommadossi, K.Alvarez, F.Ferron, B.Canard. The Activation Chain of the Broad-Spectrum Antiviral Bemnifosbuvir at Atomic Resolution Plos Biol. 2024.
ISSN: ESSN 1545-7885
DOI: 10.1371/JOURNAL.PBIO.3002743