Fluorine in PDB 7urb: Sars-COV2 Main Protease in Complex with Cdd-1733

All present enzymatic activity of Sars-COV2 Main Protease in Complex with Cdd-1733:
3.4.22.69;

The structure of Sars-COV2 Main Protease in Complex with Cdd-1733, PDB code: 7urb was solved by S.Lu, T.Palzkill, M.M.Matzuk, A.Judge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.44 / 2.14
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.21, 82.23, 54.67, 90, 116.86, 90
R / Rfree (%)	20 / 25.4

The binding sites of Fluorine atom in the Sars-COV2 Main Protease in Complex with Cdd-1733 (pdb code 7urb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Sars-COV2 Main Protease in Complex with Cdd-1733, PDB code: 7urb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Sars-COV2 Main Protease in Complex with Cdd-1733


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sars-COV2 Main Protease in Complex with Cdd-1733 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:45.9 occ:1.00 F B:O5O401 0.0 45.9 1.0 C28 B:O5O401 1.3 38.1 1.0 F1 B:O5O401 2.1 39.0 1.0 F2 B:O5O401 2.1 34.8 1.0 C27 B:O5O401 2.4 39.2 1.0 C26 B:O5O401 2.8 39.5 1.0 C B:ARG188 3.0 33.0 1.0 N B:GLN189 3.0 33.3 1.0 O B:ARG188 3.2 31.6 1.0 CA B:GLN189 3.3 36.0 1.0 CA B:ARG188 3.6 27.4 1.0 C29 B:O5O401 3.7 34.2 1.0 CB B:GLN189 3.8 40.1 1.0 O B:HOH633 3.8 30.9 1.0 N B:ARG188 3.9 24.4 1.0 OE1 B:GLN189 4.0 45.5 1.0 C4 B:O5O401 4.1 39.3 1.0 CD B:GLN189 4.2 50.8 1.0 C25 B:O5O401 4.2 35.1 1.0 CE B:MET49 4.3 36.9 1.0 N B:O5O401 4.5 46.5 1.0 C B:ASP187 4.6 27.4 1.0 CG B:GLN189 4.6 38.3 1.0 NE2 B:GLN189 4.7 47.5 1.0 C B:GLN189 4.7 35.3 1.0 C30 B:O5O401 4.8 33.0 1.0 O B:MET49 4.9 41.5 1.0

Fluorine binding site 2 out of 3 in the Sars-COV2 Main Protease in Complex with Cdd-1733


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sars-COV2 Main Protease in Complex with Cdd-1733 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:39.0 occ:1.00 F1 B:O5O401 0.0 39.0 1.0 C28 B:O5O401 1.3 38.1 1.0 F B:O5O401 2.1 45.9 1.0 F2 B:O5O401 2.1 34.8 1.0 C27 B:O5O401 2.4 39.2 1.0 C4 B:O5O401 3.1 39.3 1.0 C26 B:O5O401 3.3 39.5 1.0 N B:O5O401 3.3 46.5 1.0 C29 B:O5O401 3.3 34.2 1.0 SD B:MET165 3.6 35.5 1.0 C3 B:O5O401 3.7 34.2 1.0 O B:HOH633 3.8 30.9 1.0 O B:O5O401 3.8 42.1 1.0 CG B:MET165 4.1 27.2 1.0 O B:ARG188 4.2 31.6 1.0 CB B:MET165 4.3 18.0 1.0 C B:ARG188 4.5 33.0 1.0 C25 B:O5O401 4.6 35.1 1.0 C30 B:O5O401 4.6 33.0 1.0 N B:ARG188 4.7 24.4 1.0 C2 B:O5O401 4.7 35.4 1.0 OE1 B:GLN189 4.9 45.5 1.0 CE B:MET165 4.9 25.8 1.0 N B:GLN189 4.9 33.3 1.0 NE2 B:GLN192 5.0 21.8 1.0

Fluorine binding site 3 out of 3 in the Sars-COV2 Main Protease in Complex with Cdd-1733


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Sars-COV2 Main Protease in Complex with Cdd-1733 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:34.8 occ:1.00 F2 B:O5O401 0.0 34.8 1.0 C28 B:O5O401 1.3 38.1 1.0 F1 B:O5O401 2.1 39.0 1.0 F B:O5O401 2.1 45.9 1.0 C27 B:O5O401 2.4 39.2 1.0 N B:ARG188 2.9 24.4 1.0 C29 B:O5O401 3.0 34.2 1.0 C B:ASP187 3.1 27.4 1.0 CA B:ASP187 3.4 22.1 1.0 CA B:ARG188 3.4 27.4 1.0 C B:ARG188 3.5 33.0 1.0 O B:ARG188 3.6 31.6 1.0 C26 B:O5O401 3.6 39.5 1.0 O B:ASP187 3.7 25.9 1.0 SD B:MET165 3.8 35.5 1.0 O B:VAL186 4.0 23.3 1.0 CB B:ASP187 4.2 15.8 1.0 N B:GLN189 4.2 33.3 1.0 CE B:MET49 4.3 36.9 1.0 C30 B:O5O401 4.3 33.0 1.0 CG B:MET165 4.5 27.2 1.0 N B:ASP187 4.6 16.6 1.0 C B:VAL186 4.8 19.5 1.0 O B:HOH633 4.8 30.9 1.0 C25 B:O5O401 4.8 35.1 1.0 CA B:GLN189 4.9 36.0 1.0 CB B:ARG188 4.9 30.6 1.0 NE2 B:GLN192 5.0 21.8 1.0

S.Lu, T.Palzkill, M.M.Matzuk, A.Judge. Sars-COV2 Main Protease in Complex with Cdd-1733 To Be Published.