Fluorine in PDB 6tal: 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A.

All present enzymatic activity of 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A.:
2.7.7.48; 3.4.22.66; 3.6.1.15;

The structure of 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A., PDB code: 6tal was solved by J.Guo, J.B.Cooper, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.34 / 1.51
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.760, 90.064, 60.777, 90.00, 96.23, 90.00
R / Rfree (%)	14.4 / 21.7

The binding sites of Fluorine atom in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A. (pdb code 6tal). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A., PDB code: 6tal:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.4 occ:1.00 F1 A:TFA201 0.0 23.4 1.0 C2 A:TFA201 1.4 22.1 1.0 F3 A:TFA201 2.2 24.4 1.0 F2 A:TFA201 2.2 22.5 1.0 C1 A:TFA201 2.4 23.3 1.0 O A:TFA201 2.5 26.5 1.0 O A:HOH334 3.3 25.5 0.5 OXT A:TFA201 3.5 20.5 1.0 O B:LEU122 4.1 20.0 1.0 CG B:LEU122 4.2 18.9 1.0 CB B:LEU122 4.4 14.9 1.0 CA B:LEU122 4.6 14.5 1.0 CD2 B:LEU122 4.7 18.3 1.0 C B:LEU122 4.9 15.3 1.0

Fluorine binding site 2 out of 3 in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:22.5 occ:1.00 F2 A:TFA201 0.0 22.5 1.0 C2 A:TFA201 1.4 22.1 1.0 F3 A:TFA201 2.2 24.4 1.0 F1 A:TFA201 2.2 23.4 1.0 C1 A:TFA201 2.4 23.3 1.0 OXT A:TFA201 2.8 20.5 1.0 O A:TFA201 3.3 26.5 1.0

Fluorine binding site 3 out of 3 in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 3C-Like Protease From Southampton Virus Complexed with FMOPL000227A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:24.4 occ:1.00 F3 A:TFA201 0.0 24.4 1.0 C2 A:TFA201 1.4 22.1 1.0 F2 A:TFA201 2.2 22.5 1.0 F1 A:TFA201 2.2 23.4 1.0 C1 A:TFA201 2.4 23.3 1.0 OXT A:TFA201 2.7 20.5 1.0 O A:TFA201 3.3 26.5 1.0 CD2 B:LEU122 3.5 18.3 1.0 CG B:LEU122 3.8 18.9 1.0 CD2 A:LEU122 3.8 14.4 1.0 CB B:LEU122 3.9 14.9 1.0 O B:LEU122 4.4 20.0 1.0 CA B:LEU122 4.8 14.5 1.0 C B:LEU122 5.0 15.3 1.0

J.Guo, A.Douangamath, W.Song, A.R.Coker, A.W.E.Chan, S.P.Wood, J.B.Cooper, E.Resnick, N.London, F.V.Delft. In Crystallo-Screening For Discovery of Human Norovirus 3C-Like Protease Inhibitors. J Struct Biol X V. 4 00031 2020.
ISSN: ESSN 2590-1524
PubMed: 32743543
DOI: 10.1016/J.YJSBX.2020.100031