Fluorine in PDB 6t4e: Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A.

All present enzymatic activity of Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A.:
2.7.7.48; 3.4.22.66; 3.6.1.15;

The structure of Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A., PDB code: 6t4e 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)	25.62 / 1.66
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.910, 89.560, 61.370, 90.00, 96.64, 90.00
R / Rfree (%)	13.7 / 21.1

The binding sites of Fluorine atom in the Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A. (pdb code 6t4e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A., PDB code: 6t4e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:34.2 occ:1.00 F1 A:HWH201 0.0 34.2 1.0 C10 A:HWH201 1.4 32.8 1.0 C9 A:HWH201 2.4 33.7 1.0 C11 A:HWH201 2.4 36.4 1.0 NE1 A:TRP19 3.1 24.1 1.0 CE2 A:PHE40 3.1 29.2 1.0 CD2 A:PHE40 3.5 34.5 1.0 CE2 A:TRP19 3.6 23.9 1.0 CZ2 A:TRP19 3.6 24.7 1.0 C8 A:HWH201 3.6 33.7 1.0 C12 A:HWH201 3.6 35.8 1.0 CG2 A:THR10 3.8 25.7 1.0 CZ A:PHE40 4.0 33.1 1.0 OG1 A:THR10 4.0 24.6 1.0 CD A:ARG65 4.0 23.6 1.0 C7 A:HWH201 4.1 34.6 1.0 CD1 A:TRP19 4.2 22.5 1.0 CG A:ARG65 4.2 23.8 1.0 NH1 A:ARG65 4.4 24.3 1.0 CB A:THR10 4.4 24.8 1.0 CG A:PHE40 4.7 31.8 1.0 CG2 A:ILE64 4.7 26.6 1.0 CD2 A:TRP19 4.8 18.5 1.0 CH2 A:TRP19 4.8 24.7 1.0 C5 A:HWH201 5.0 32.9 1.0 CE1 A:PHE40 5.0 35.4 1.0

Fluorine binding site 2 out of 2 in the Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Native C3-Like Protease From Southampton Virus Complexed with FMOPL000287A. within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:28.3 occ:0.50 F1 B:HWH201 0.0 28.3 0.5 C10 B:HWH201 1.4 36.7 1.0 C11 B:HWH201 2.4 40.1 1.0 C9 B:HWH201 2.4 47.6 1.0 C12 B:HWH201 3.6 49.8 1.0 C8 B:HWH201 3.7 45.3 1.0 NH2 B:ARG100 4.1 30.8 1.0 C7 B:HWH201 4.1 49.7 1.0 NH1 B:ARG100 4.2 25.0 1.0 CZ B:ARG100 4.3 25.1 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