Fluorine in PDB 7ddc: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine, PDB code: 7ddc was solved by Y.Chen, Y.C.Wang, C.S.Yang, M.C.Hung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.59 / 2.18
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.294, 54.675, 44.79, 90, 100.86, 90
R / Rfree (%)	18.1 / 23.4

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine (pdb code 7ddc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine, PDB code: 7ddc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:133.4 occ:1.00 F29 A:H3F401 0.0 133.4 1.0 C28 A:H3F401 1.4 125.2 1.0 F31 A:H3F401 2.1 133.5 1.0 F30 A:H3F401 2.2 122.3 1.0 C26 A:H3F401 2.4 111.7 1.0 C27 A:H3F401 3.2 100.5 1.0 C25 A:H3F401 3.3 106.7 1.0 N A:GLY143 4.3 48.4 1.0 C22 A:H3F401 4.4 100.2 1.0 C24 A:H3F401 4.5 108.3 1.0 CA A:GLY143 4.8 46.4 1.0 C23 A:H3F401 4.9 108.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:122.3 occ:1.00 F30 A:H3F401 0.0 122.3 1.0 C28 A:H3F401 1.3 125.2 1.0 F31 A:H3F401 2.1 133.5 1.0 F29 A:H3F401 2.2 133.4 1.0 C26 A:H3F401 2.4 111.7 1.0 C27 A:H3F401 2.7 100.5 1.0 N A:GLY143 2.8 48.4 1.0 CA A:GLY143 3.3 46.4 1.0 C01 A:H3F401 3.5 95.3 1.0 C25 A:H3F401 3.6 106.7 1.0 C A:ASN142 3.9 47.4 1.0 C22 A:H3F401 4.1 100.2 1.0 CA A:ASN142 4.2 50.4 1.0 C02 A:H3F401 4.4 92.8 1.0 C A:GLY143 4.5 43.5 1.0 N A:SER144 4.6 41.4 1.0 C24 A:H3F401 4.7 108.3 1.0 N A:ASN142 4.7 50.5 1.0 O A:LEU141 4.7 49.9 1.0 C23 A:H3F401 4.9 108.6 1.0 C A:LEU141 4.9 50.5 1.0 O21 A:H3F401 5.0 95.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:133.5 occ:1.00 F31 A:H3F401 0.0 133.5 1.0 C28 A:H3F401 1.3 125.2 1.0 F30 A:H3F401 2.1 122.3 1.0 F29 A:H3F401 2.1 133.4 1.0 C26 A:H3F401 2.4 111.7 1.0 N A:GLY143 2.7 48.4 1.0 C25 A:H3F401 2.8 106.7 1.0 OD1 A:ASN142 3.1 50.3 1.0 CA A:ASN142 3.3 50.4 1.0 C A:ASN142 3.3 47.4 1.0 C27 A:H3F401 3.6 100.5 1.0 CA A:GLY143 3.7 46.4 1.0 CG A:ASN142 4.0 51.8 1.0 C24 A:H3F401 4.1 108.3 1.0 CB A:ASN142 4.2 52.3 1.0 N A:ASN142 4.3 50.5 1.0 CE2 A:TYR118 4.3 55.7 1.0 O A:ASN142 4.4 48.1 1.0 O A:LEU141 4.4 49.9 1.0 C22 A:H3F401 4.7 100.2 1.0 C A:LEU141 4.7 50.5 1.0 C23 A:H3F401 4.9 108.6 1.0 CD2 A:TYR118 5.0 56.6 1.0

Y.Chen, Y.C.Wang, C.S.Yang, M.C.Hung. Crystal Structure of Sars-Cov-2 Main Protease in Complex with Tafenoquine To Be Published.