Fluorine in PDB 6t4s: 3C-Like Protease From Southampton Virus Complexed with FMOPL000013A.

All present enzymatic activity of 3C-Like Protease From Southampton Virus Complexed with FMOPL000013A.:
2.7.7.48; 3.4.22.66; 3.6.1.15;

The structure of 3C-Like Protease From Southampton Virus Complexed with FMOPL000013A., PDB code: 6t4s 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)	60.50 / 2.02
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.892, 89.997, 60.960, 90.00, 97.02, 90.00
R / Rfree (%)	21.4 / 30

The binding sites of Fluorine atom in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000013A. (pdb code 6t4s). 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 FMOPL000013A., PDB code: 6t4s:
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 FMOPL000013A.


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 FMOPL000013A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:54.1 occ:1.00 F A:K2P201 0.0 54.1 1.0 C7 A:K2P201 1.3 53.1 1.0 F1 A:K2P201 2.1 50.6 1.0 F2 A:K2P201 2.1 56.8 1.0 O2 A:K2P201 2.2 51.6 1.0 CG2 A:ILE64 3.3 29.3 1.0 C6 A:K2P201 3.5 47.9 1.0 CD A:ARG65 3.5 23.9 1.0 O A:K2P201 3.8 63.5 1.0 O A:ILE64 3.8 23.6 1.0 CG A:ARG65 3.9 21.3 1.0 CD1 A:PHE40 4.0 32.8 1.0 C A:K2P201 4.1 55.0 1.0 C1 A:K2P201 4.2 53.7 1.0 CE1 A:PHE40 4.3 30.1 1.0 C5 A:K2P201 4.4 51.1 1.0 C A:ILE64 4.4 26.3 1.0 CZ2 A:TRP19 4.4 29.6 1.0 CB A:ILE64 4.6 31.5 1.0 O1 A:K2P201 4.7 55.5 1.0 NE1 A:TRP19 4.7 27.9 1.0 CE2 A:TRP19 4.7 25.3 1.0 NE A:ARG65 4.9 23.5 1.0 CG A:PHE40 4.9 33.4 1.0

Fluorine binding site 2 out of 3 in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000013A.


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 FMOPL000013A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:50.6 occ:1.00 F1 A:K2P201 0.0 50.6 1.0 C7 A:K2P201 1.3 53.1 1.0 F A:K2P201 2.1 54.1 1.0 F2 A:K2P201 2.1 56.8 1.0 O2 A:K2P201 2.3 51.6 1.0 C6 A:K2P201 2.7 47.9 1.0 C1 A:K2P201 3.2 53.7 1.0 C A:K2P201 3.2 55.0 1.0 O1 A:K2P201 3.6 55.5 1.0 C5 A:K2P201 3.7 51.1 1.0 O A:K2P201 3.7 63.5 1.0 CD1 A:PHE40 4.1 32.8 1.0 O A:HOH331 4.2 32.9 1.0 C2 A:K2P201 4.3 48.5 1.0 CE1 A:PHE40 4.3 30.1 1.0 C4 A:K2P201 4.6 47.7 1.0 C3 A:K2P201 4.9 46.9 1.0 CG2 A:ILE64 5.0 29.3 1.0

Fluorine binding site 3 out of 3 in the 3C-Like Protease From Southampton Virus Complexed with FMOPL000013A.


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 FMOPL000013A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:56.8 occ:1.00 F2 A:K2P201 0.0 56.8 1.0 C7 A:K2P201 1.3 53.1 1.0 F1 A:K2P201 2.1 50.6 1.0 F A:K2P201 2.1 54.1 1.0 O2 A:K2P201 2.2 51.6 1.0 C6 A:K2P201 2.9 47.9 1.0 C5 A:K2P201 3.2 51.1 1.0 CE1 A:PHE40 3.6 30.1 1.0 CD1 A:PHE40 4.0 32.8 1.0 NE1 A:TRP19 4.1 27.9 1.0 C1 A:K2P201 4.1 53.7 1.0 CD A:ARG65 4.2 23.9 1.0 OG1 A:THR10 4.4 25.2 1.0 C4 A:K2P201 4.4 47.7 1.0 CZ A:PHE40 4.6 29.1 1.0 C A:K2P201 4.6 55.0 1.0 CE2 A:TRP19 4.6 25.3 1.0 CZ2 A:TRP19 4.7 29.6 1.0 NH1 A:ARG65 4.7 30.7 1.0 CG A:ARG65 4.7 21.3 1.0 CG2 A:THR10 4.8 29.5 1.0 O A:K2P201 4.8 63.5 1.0 CD1 A:TRP19 5.0 26.0 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