Fluorine in PDB 7vh8: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Protease Inhibitor Pf-07321332

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Protease Inhibitor Pf-07321332:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Protease Inhibitor Pf-07321332, PDB code: 7vh8 was solved by Y.Zhao, Q.Zhang, H.Yang, Z.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.45 / 1.59
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.341, 63.256, 105.953, 90, 90, 90
R / Rfree (%)	18.4 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Protease Inhibitor Pf-07321332 (pdb code 7vh8). 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 Protease Inhibitor Pf-07321332, PDB code: 7vh8:
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 Protease Inhibitor Pf-07321332


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 Protease Inhibitor Pf-07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:32.6 occ:0.80 F29 A:7DI401 0.0 32.6 0.8 C28 A:7DI401 1.4 30.7 0.8 F30 A:7DI401 2.2 33.2 0.8 F31 A:7DI401 2.2 34.9 0.8 C27 A:7DI401 2.4 27.3 0.8 O A:HOH767 2.8 45.1 1.0 N26 A:7DI401 3.0 21.0 0.8 O A:HOH614 3.1 35.7 1.0 O A:GLU166 3.2 22.3 1.0 O32 A:7DI401 3.2 32.2 0.8 CD A:PRO168 3.8 29.2 1.0 CA A:LEU167 3.8 23.1 1.0 CD2 A:LEU167 3.9 32.9 1.0 C A:GLU166 4.1 20.5 1.0 O A:GLN192 4.2 36.3 1.0 C21 A:7DI401 4.3 17.4 0.8 N A:LEU167 4.4 22.1 1.0 O A:THR190 4.4 36.6 1.0 N A:PRO168 4.5 33.3 1.0 C A:LEU167 4.5 27.1 1.0 C24 A:7DI401 4.6 22.2 0.8 CB A:GLN192 4.6 30.3 1.0 CG A:PRO168 4.6 35.3 1.0 CG A:LEU167 4.7 29.4 1.0 CB A:LEU167 4.7 24.2 1.0 N A:GLN192 4.9 36.4 1.0 C22 A:7DI401 4.9 22.1 0.8 C A:GLN192 5.0 34.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Protease Inhibitor Pf-07321332


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 Protease Inhibitor Pf-07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.2 occ:0.80 F30 A:7DI401 0.0 33.2 0.8 C28 A:7DI401 1.4 30.7 0.8 F29 A:7DI401 2.2 32.6 0.8 F31 A:7DI401 2.3 34.9 0.8 C27 A:7DI401 2.3 27.3 0.8 N26 A:7DI401 2.8 21.0 0.8 O A:GLU166 3.0 22.3 1.0 O32 A:7DI401 3.3 32.2 0.8 CD2 A:LEU167 3.4 32.9 1.0 C A:GLU166 3.6 20.5 1.0 SD A:MET165 3.7 30.6 1.0 CG A:MET165 3.8 23.9 1.0 CG A:LEU167 3.9 29.4 1.0 CA A:LEU167 4.0 23.1 1.0 CE A:MET165 4.0 31.4 1.0 N A:LEU167 4.0 22.1 1.0 C21 A:7DI401 4.2 17.4 0.8 N A:GLU166 4.3 19.6 1.0 CB A:MET165 4.4 23.2 1.0 NE2 A:GLN192 4.5 30.7 1.0 C20 A:7DI401 4.5 21.0 0.8 O33 A:7DI401 4.5 20.3 0.8 CB A:LEU167 4.6 24.2 1.0 CA A:GLU166 4.6 19.2 1.0 O A:HOH614 4.6 35.7 1.0 CB A:GLN192 4.7 30.3 1.0 C A:MET165 4.8 18.5 1.0 CD A:GLN192 4.8 27.9 1.0 O A:HOH767 4.9 45.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Protease Inhibitor Pf-07321332


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 Protease Inhibitor Pf-07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.9 occ:0.80 F31 A:7DI401 0.0 34.9 0.8 C28 A:7DI401 1.4 30.7 0.8 F29 A:7DI401 2.2 32.6 0.8 F30 A:7DI401 2.3 33.2 0.8 C27 A:7DI401 2.4 27.3 0.8 O32 A:7DI401 2.6 32.2 0.8 O A:THR190 3.1 36.6 1.0 NE2 A:GLN192 3.1 30.7 1.0 CB A:GLN192 3.4 30.3 1.0 CG A:GLN192 3.6 30.6 1.0 CD A:GLN192 3.6 27.9 1.0 N26 A:7DI401 3.7 21.0 0.8 O A:HOH767 3.8 45.1 1.0 O A:ARG188 4.0 27.7 1.0 N A:GLN192 4.1 36.4 1.0 CD2 A:LEU167 4.2 32.9 1.0 C A:THR190 4.3 37.1 1.0 CA A:GLN192 4.3 33.6 1.0 N A:THR190 4.4 30.6 1.0 OE1 A:GLN192 4.5 27.7 1.0 O A:GLN192 4.6 36.3 1.0 SD A:MET165 4.8 30.6 1.0 O A:GLU166 4.8 22.3 1.0 C A:GLN192 4.8 34.3 1.0 C21 A:7DI401 4.9 17.4 0.8 CE A:MET165 4.9 31.4 1.0 C A:ALA191 5.0 34.2 1.0

Y.Zhao, C.Fang, Q.Zhang, R.Zhang, X.Zhao, Y.Duan, H.Wang, Y.Zhu, L.Feng, J.Zhao, M.Shao, X.Yang, L.Zhang, C.Peng, K.Yang, D.Ma, Z.Rao, H.Yang. Crystal Structure of Sars-Cov-2 Main Protease in Complex with Protease Inhibitor Pf-07321332. Protein Cell 2021.
ISSN: ESSN 1674-8018
PubMed: 34687004
DOI: 10.1007/S13238-021-00883-2