Fluorine in PDB 6t6w: 3C-Like Protease From Southampton Virus Complexed with XST00000692B.

All present enzymatic activity of 3C-Like Protease From Southampton Virus Complexed with XST00000692B.:
2.7.7.48; 3.4.22.66; 3.6.1.15;

The structure of 3C-Like Protease From Southampton Virus Complexed with XST00000692B., PDB code: 6t6w 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)	44.73 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.940, 89.460, 61.200, 90.00, 96.89, 90.00
R / Rfree (%)	14.4 / 24.4

The binding sites of Fluorine atom in the 3C-Like Protease From Southampton Virus Complexed with XST00000692B. (pdb code 6t6w). 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 XST00000692B., PDB code: 6t6w:
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 XST00000692B.


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 XST00000692B. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:69.2 occ:0.86 F16 A:JL7201 0.0 69.2 0.9 C15 A:JL7201 1.3 55.8 0.9 F18 A:JL7201 2.1 54.8 0.9 F17 A:JL7201 2.1 70.7 0.9 C12 A:JL7201 2.4 47.1 0.9 C11 A:JL7201 3.0 43.5 0.9 O A:HOH336 3.2 31.0 1.0 O A:HOH428 3.3 39.0 1.0 CD2 A:HIS30 3.4 22.4 1.0 C13 A:JL7201 3.4 42.3 0.9 NE2 A:HIS30 3.4 24.6 1.0 O A:HOH414 3.6 35.4 1.0 CG A:HIS30 4.3 17.5 1.0 C10 A:JL7201 4.3 45.6 0.9 CE1 A:HIS30 4.3 23.4 1.0 C14 A:JL7201 4.6 40.2 0.9 ND1 A:HIS30 4.7 22.0 1.0 C09 A:JL7201 5.0 43.3 0.9

Fluorine binding site 2 out of 3 in the 3C-Like Protease From Southampton Virus Complexed with XST00000692B.


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 XST00000692B. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:70.7 occ:0.86 F17 A:JL7201 0.0 70.7 0.9 C15 A:JL7201 1.3 55.8 0.9 F18 A:JL7201 2.1 54.8 0.9 F16 A:JL7201 2.1 69.2 0.9 C12 A:JL7201 2.4 47.1 0.9 C13 A:JL7201 2.7 42.3 0.9 C11 A:JL7201 3.6 43.5 0.9 NH2 A:ARG112 4.0 62.6 1.0 C14 A:JL7201 4.1 40.2 0.9 CZ A:ARG112 4.3 55.7 1.0 O A:HOH428 4.4 39.0 1.0 CD2 A:HIS30 4.6 22.4 1.0 NE A:ARG112 4.7 41.4 1.0 C10 A:JL7201 4.8 45.6 0.9 NH1 A:ARG112 4.8 52.3 1.0 C09 A:JL7201 5.0 43.3 0.9

Fluorine binding site 3 out of 3 in the 3C-Like Protease From Southampton Virus Complexed with XST00000692B.


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 XST00000692B. within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:54.8 occ:0.86 F18 A:JL7201 0.0 54.8 0.9 C15 A:JL7201 1.3 55.8 0.9 F17 A:JL7201 2.1 70.7 0.9 F16 A:JL7201 2.1 69.2 0.9 C12 A:JL7201 2.4 47.1 0.9 C11 A:JL7201 2.9 43.5 0.9 NH1 A:ARG112 3.3 52.3 1.0 CZ A:ARG112 3.4 55.7 1.0 NH2 A:ARG112 3.4 62.6 1.0 C13 A:JL7201 3.5 42.3 0.9 NE A:ARG112 4.2 41.4 1.0 O A:HOH414 4.2 35.4 1.0 C10 A:JL7201 4.3 45.6 0.9 C14 A:JL7201 4.6 40.2 0.9 O A:HOH428 4.7 39.0 1.0 O A:HOH336 4.9 31.0 1.0 CD A:ARG112 4.9 39.6 1.0 C09 A:JL7201 5.0 43.3 0.9

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