Fluorine in PDB 8und: X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A.

The structure of X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A., PDB code: 8und was solved by A.D.Mesecar, E.K.Lendy, A.K.Ghosh, Center For Structural Biology Ofinfectious Diseases (Csbid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.08 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.848, 63.968, 105.24, 90, 90, 90
R / Rfree (%)	15.1 / 20.3

The binding sites of Fluorine atom in the X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A. (pdb code 8und). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A., PDB code: 8und:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:37.9 occ:1.00 F32 A:X4N401 0.0 37.9 1.0 C31 A:X4N401 1.3 26.5 1.0 F33 A:X4N401 2.1 30.2 1.0 F34 A:X4N401 2.2 33.8 1.0 C30 A:X4N401 2.4 23.6 1.0 O A:HOH733 2.6 41.8 1.0 HD3 A:PRO168 2.8 32.2 1.0 O A:HOH678 2.9 28.7 1.0 H291 A:X4N401 2.9 21.7 1.0 N29 A:X4N401 3.0 18.1 1.0 HA A:LEU167 3.1 24.4 1.0 O35 A:X4N401 3.2 30.1 1.0 HD23 A:LEU167 3.4 36.1 1.0 O A:GLU166 3.4 16.2 1.0 CD A:PRO168 3.8 26.9 1.0 H283 A:X4N401 3.8 25.2 1.0 HG3 A:PRO168 4.0 36.7 1.0 CA A:LEU167 4.0 20.3 1.0 H A:GLN192 4.0 34.4 1.0 HB2 A:GLN192 4.1 30.9 1.0 O A:GLN192 4.2 30.0 1.0 HE2 A:MET165 4.3 38.0 1.0 O A:THR190 4.3 33.6 1.0 HD2 A:PRO168 4.3 32.2 1.0 C24 A:X4N401 4.3 11.2 1.0 CD2 A:LEU167 4.4 30.1 1.0 C A:GLU166 4.4 15.8 1.0 CG A:PRO168 4.4 30.6 1.0 N A:PRO168 4.4 24.9 1.0 C28 A:X4N401 4.5 21.0 1.0 H282 A:X4N401 4.5 25.2 1.0 HE3 A:MET165 4.6 38.0 1.0 H241 A:X4N401 4.6 13.5 1.0 C A:LEU167 4.6 23.3 1.0 H262 A:X4N401 4.7 18.2 1.0 N A:LEU167 4.7 20.9 1.0 HG3 A:GLN192 4.7 30.9 1.0 HD22 A:LEU167 4.8 36.1 1.0 N A:GLN192 4.8 28.6 1.0 HG2 A:PRO168 4.8 36.7 1.0 CE A:MET165 4.8 31.7 1.0 HD21 A:LEU167 4.8 36.1 1.0 H263 A:X4N401 4.9 18.2 1.0 HG A:LEU167 4.9 21.1 1.0 CB A:GLN192 4.9 25.7 1.0 C25 A:X4N401 5.0 14.6 1.0 CB A:LEU167 5.0 18.7 1.0

Fluorine binding site 2 out of 3 in the X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.2 occ:1.00 F33 A:X4N401 0.0 30.2 1.0 C31 A:X4N401 1.4 26.5 1.0 F32 A:X4N401 2.1 37.9 1.0 F34 A:X4N401 2.2 33.8 1.0 HE2 A:MET165 2.3 38.0 1.0 C30 A:X4N401 2.4 23.6 1.0 HD23 A:LEU167 2.6 36.1 1.0 H291 A:X4N401 2.7 21.7 1.0 HE3 A:MET165 2.8 38.0 1.0 O A:GLU166 2.8 16.2 1.0 N29 A:X4N401 2.8 18.1 1.0 HA A:LEU167 2.9 24.4 1.0 CE A:MET165 3.0 31.7 1.0 O35 A:X4N401 3.4 30.1 1.0 HE1 A:MET165 3.4 38.0 1.0 HG A:LEU167 3.4 21.1 1.0 CD2 A:LEU167 3.5 30.1 1.0 C A:GLU166 3.5 15.8 1.0 HB2 A:MET165 3.5 22.6 1.0 HD21 A:LEU167 3.7 36.1 1.0 CA A:LEU167 3.7 20.3 1.0 HD3 A:PRO168 3.8 32.2 1.0 HB2 A:GLN192 3.9 30.9 1.0 N A:LEU167 3.9 20.9 1.0 CG A:LEU167 3.9 17.6 1.0 HG3 A:MET165 3.9 28.8 1.0 H A:GLU166 4.1 19.4 1.0 O A:HOH678 4.1 28.7 1.0 C24 A:X4N401 4.2 11.2 1.0 HD22 A:LEU167 4.2 36.1 1.0 CB A:MET165 4.4 18.8 1.0 CB A:LEU167 4.4 18.7 1.0 SD A:MET165 4.4 29.6 1.0 CG A:MET165 4.4 24.0 1.0 N A:GLU166 4.4 16.2 1.0 O A:HOH733 4.5 41.8 1.0 HE22 A:GLN192 4.5 29.2 1.0 H241 A:X4N401 4.6 13.5 1.0 CA A:GLU166 4.6 13.2 1.0 H A:LEU167 4.6 25.0 1.0 H263 A:X4N401 4.7 18.2 1.0 NE2 A:GLN192 4.7 24.3 1.0 O36 A:X4N401 4.7 17.6 1.0 C23 A:X4N401 4.7 13.6 1.0 CD A:PRO168 4.7 26.9 1.0 HG3 A:GLN192 4.8 30.9 1.0 HB3 A:LEU167 4.8 22.4 1.0 CB A:GLN192 4.8 25.7 1.0 HB3 A:MET165 4.9 22.6 1.0 C A:LEU167 4.9 23.3 1.0 HE21 A:GLN192 4.9 29.2 1.0 H283 A:X4N401 4.9 25.2 1.0 CD A:GLN192 5.0 23.7 1.0

Fluorine binding site 3 out of 3 in the X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.8 occ:1.00 F34 A:X4N401 0.0 33.8 1.0 C31 A:X4N401 1.3 26.5 1.0 F33 A:X4N401 2.2 30.2 1.0 F32 A:X4N401 2.2 37.9 1.0 C30 A:X4N401 2.4 23.6 1.0 O35 A:X4N401 2.6 30.1 1.0 HE22 A:GLN192 2.9 29.2 1.0 HG3 A:GLN192 3.0 30.9 1.0 O A:THR190 3.0 33.6 1.0 HB2 A:GLN192 3.1 30.9 1.0 HE2 A:MET165 3.1 38.0 1.0 HE1 A:MET165 3.3 38.0 1.0 HE3 A:MET165 3.3 38.0 1.0 NE2 A:GLN192 3.3 24.3 1.0 CE A:MET165 3.4 31.7 1.0 O A:HOH733 3.5 41.8 1.0 N29 A:X4N401 3.6 18.1 1.0 HD23 A:LEU167 3.6 36.1 1.0 CG A:GLN192 3.6 25.8 1.0 H A:GLN192 3.7 34.4 1.0 CB A:GLN192 3.7 25.7 1.0 H A:THR190 3.8 40.5 1.0 CD A:GLN192 3.8 23.7 1.0 HE21 A:GLN192 3.8 29.2 1.0 H291 A:X4N401 3.9 21.7 1.0 O A:ARG188 4.1 20.7 1.0 N A:GLN192 4.2 28.6 1.0 HA A:GLN189 4.2 29.5 1.0 C A:THR190 4.2 30.6 1.0 HD3 A:PRO168 4.4 32.2 1.0 CD2 A:LEU167 4.4 30.1 1.0 N A:THR190 4.5 33.8 1.0 HD21 A:LEU167 4.5 36.1 1.0 CA A:GLN192 4.5 26.5 1.0 HG2 A:GLN192 4.5 30.9 1.0 HA A:LEU167 4.5 24.4 1.0 HB3 A:GLN192 4.5 30.9 1.0 O A:GLN192 4.6 30.0 1.0 H241 A:X4N401 4.7 13.5 1.0 OE1 A:GLN192 4.7 21.8 1.0 O A:GLU166 4.7 16.2 1.0 C24 A:X4N401 4.8 11.2 1.0 HG23 A:THR190 4.8 35.5 1.0 HA A:ALA191 4.8 44.8 1.0 HG22 A:THR190 4.9 35.5 1.0 C A:ALA191 4.9 22.9 1.0 HD22 A:LEU167 5.0 36.1 1.0 C A:GLN192 5.0 33.0 1.0

A.D.Mesecar, E.K.Lendy, A.K.Ghosh. X-Ray Structure of Sars-Cov-2 Main Protease Covalently Bound to Inhibitor Grl-190-21 at 1.90 A. To Be Published.