Fluorine in PDB 7yrz: Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332

The structure of Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332, PDB code: 7yrz was solved by Y.R.Zhou, P.Zeng, X.L.Zhou, C.Lin, J.Zhang, X.S.Yin, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.10 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.395, 76.217, 77.268, 90, 90.79, 90
R / Rfree (%)	19.1 / 22

The binding sites of Fluorine atom in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332 (pdb code 7yrz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332, PDB code: 7yrz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332


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 Hcov 229E Main Protease in Complex with PF07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.4 occ:1.00 F1 A:4WI401 0.0 34.4 1.0 C22 A:4WI401 1.4 32.5 1.0 F2 A:4WI401 2.2 34.6 1.0 F3 A:4WI401 2.2 39.6 1.0 C21 A:4WI401 2.4 30.4 1.0 N4 A:4WI401 2.9 25.6 1.0 O A:GLU165 3.1 20.1 1.0 O4 A:4WI401 3.4 32.5 1.0 CD2 A:LEU166 3.6 25.5 1.0 C A:GLU165 3.8 20.6 1.0 CB A:ILE164 3.8 18.8 1.0 CD1 A:ILE164 3.8 22.4 1.0 CA A:LEU166 4.0 24.4 1.0 NE2 A:GLN191 4.1 24.9 1.0 CG1 A:ILE164 4.1 20.9 1.0 N A:LEU166 4.2 20.8 1.0 C14 A:4WI401 4.2 23.9 1.0 O3 A:4WI401 4.3 20.5 1.0 N A:GLU165 4.4 16.2 1.0 C13 A:4WI401 4.4 23.3 1.0 CG2 A:ILE164 4.5 18.8 1.0 O A:ASN189 4.6 26.7 1.0 O A:GLN187 4.7 21.6 1.0 CG A:LEU166 4.7 24.8 1.0 CA A:GLU165 4.8 18.9 1.0 CB A:LEU166 4.9 24.4 1.0 CD A:GLN191 4.9 28.5 1.0 CA A:ILE164 4.9 19.0 1.0 C A:ILE164 4.9 17.5 1.0 C A:LEU166 5.0 24.5 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332


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 Hcov 229E Main Protease in Complex with PF07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.6 occ:1.00 F2 A:4WI401 0.0 34.6 1.0 C22 A:4WI401 1.3 32.5 1.0 F3 A:4WI401 2.2 39.6 1.0 F1 A:4WI401 2.2 34.4 1.0 C21 A:4WI401 2.3 30.4 1.0 N4 A:4WI401 2.9 25.6 1.0 O A:HOH600 3.0 29.5 1.0 O A:GLU165 3.2 20.1 1.0 O4 A:4WI401 3.3 32.5 1.0 O A:HOH582 3.3 30.0 1.0 CA A:LEU166 3.8 24.4 1.0 N A:GLY167 3.9 27.6 1.0 O A:ASN189 4.0 26.7 1.0 C A:LEU166 4.1 24.5 1.0 C A:GLU165 4.2 20.6 1.0 C14 A:4WI401 4.3 23.9 1.0 N A:LEU166 4.5 20.8 1.0 CD2 A:LEU166 4.5 25.5 1.0 N A:GLN191 4.8 26.4 1.0 C16 A:4WI401 4.8 26.9 1.0 CB A:LEU166 4.8 24.4 1.0 C A:ASN189 4.8 27.1 1.0 CA A:GLY167 4.8 26.4 1.0 O A:LEU166 5.0 23.4 1.0 C15 A:4WI401 5.0 23.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332


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 Hcov 229E Main Protease in Complex with PF07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:39.6 occ:1.00 F3 A:4WI401 0.0 39.6 1.0 C22 A:4WI401 1.3 32.5 1.0 F2 A:4WI401 2.2 34.6 1.0 F1 A:4WI401 2.2 34.4 1.0 C21 A:4WI401 2.3 30.4 1.0 O A:ASN189 2.5 26.7 1.0 O4 A:4WI401 2.6 32.5 1.0 O A:GLN187 3.4 21.6 1.0 NE2 A:GLN191 3.5 24.9 1.0 N4 A:4WI401 3.5 25.6 1.0 C A:ASN189 3.6 27.1 1.0 N A:ASN189 3.7 27.1 1.0 CA A:ASN189 4.3 26.6 1.0 CA A:PRO188 4.3 26.5 1.0 CD A:GLN191 4.4 28.5 1.0 C A:PRO188 4.4 31.7 1.0 CG A:GLN191 4.4 22.9 1.0 N A:LEU190 4.5 24.5 1.0 O A:HOH582 4.5 30.0 1.0 C A:GLN187 4.5 23.7 1.0 N A:GLN191 4.5 26.4 1.0 O A:HOH600 4.5 29.5 1.0 CA A:LEU190 4.7 22.4 1.0 C14 A:4WI401 4.7 23.9 1.0 CB A:GLN191 4.8 22.1 1.0 O A:GLU165 4.8 20.1 1.0 C A:LEU190 4.8 25.4 1.0 N A:PRO188 4.9 21.9 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:41.5 occ:1.00 F1 B:4WI401 0.0 41.5 1.0 C22 B:4WI401 1.4 43.3 1.0 F2 B:4WI401 2.0 50.0 1.0 F3 B:4WI401 2.0 44.6 1.0 C21 B:4WI401 2.3 36.0 1.0 N4 B:4WI401 2.8 33.2 1.0 O B:GLU165 3.0 26.3 1.0 O4 B:4WI401 3.2 39.5 1.0 CD2 B:LEU166 3.5 31.7 1.0 C B:GLU165 3.7 27.7 1.0 CA B:LEU166 3.8 30.1 1.0 N B:LEU166 4.1 26.3 1.0 C14 B:4WI401 4.1 26.6 1.0 NE2 B:GLN191 4.2 35.2 1.0 CB B:ILE164 4.2 22.5 1.0 CD1 B:ILE164 4.3 31.0 1.0 CG1 B:ILE164 4.3 27.9 1.0 O3 B:4WI401 4.4 28.3 1.0 C13 B:4WI401 4.5 25.8 1.0 CG B:GLN191 4.5 42.7 1.0 O B:ASN189 4.6 42.9 1.0 N B:GLU165 4.6 23.0 1.0 CG B:LEU166 4.6 26.7 1.0 CB B:LEU166 4.7 27.2 1.0 C B:LEU166 4.7 34.6 1.0 O B:GLN187 4.8 27.2 1.0 CA B:GLU165 4.8 24.8 1.0 CD B:GLN191 4.8 35.8 1.0 N B:GLY167 4.9 37.3 1.0 CG2 B:ILE164 5.0 24.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:50.0 occ:1.00 F2 B:4WI401 0.0 50.0 1.0 C22 B:4WI401 1.1 43.3 1.0 F3 B:4WI401 1.9 44.6 1.0 F1 B:4WI401 2.0 41.5 1.0 C21 B:4WI401 2.2 36.0 1.0 O4 B:4WI401 2.6 39.5 1.0 O B:ASN189 2.8 42.9 1.0 N4 B:4WI401 3.4 33.2 1.0 C B:ASN189 3.8 50.4 1.0 NE2 B:GLN191 4.0 35.2 1.0 O B:GLN187 4.0 27.2 1.0 CG B:GLN191 4.1 42.7 1.0 N B:ASN189 4.1 36.7 1.0 C B:PRO188 4.5 42.8 1.0 O B:GLU165 4.5 26.3 1.0 CD B:GLN191 4.6 35.8 1.0 N B:GLN191 4.6 39.9 1.0 CA B:PRO188 4.6 37.1 1.0 CA B:ASN189 4.6 43.8 1.0 CD2 B:LEU166 4.6 31.7 1.0 C14 B:4WI401 4.6 26.6 1.0 N B:LEU190 4.7 49.6 1.0 CA B:LEU190 4.8 49.3 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:44.6 occ:1.00 F3 B:4WI401 0.0 44.6 1.0 C22 B:4WI401 1.1 43.3 1.0 F2 B:4WI401 1.9 50.0 1.0 F1 B:4WI401 2.0 41.5 1.0 C21 B:4WI401 2.2 36.0 1.0 N4 B:4WI401 2.7 33.2 1.0 O B:GLU165 3.1 26.3 1.0 O4 B:4WI401 3.2 39.5 1.0 CA B:LEU166 3.8 30.1 1.0 N B:GLY167 3.8 37.3 1.0 C B:LEU166 4.0 34.6 1.0 C B:GLU165 4.1 27.7 1.0 C14 B:4WI401 4.2 26.6 1.0 O B:ASN189 4.4 42.9 1.0 N B:LEU166 4.4 26.3 1.0 CD2 B:LEU166 4.4 31.7 1.0 C16 B:4WI401 4.6 30.9 1.0 CA B:GLY167 4.7 33.1 1.0 C15 B:4WI401 4.8 35.4 1.0 CB B:LEU166 4.8 27.2 1.0 O B:LEU166 4.9 31.8 1.0 C23 B:4WI401 4.9 29.7 1.0

Y.R.Zhou, P.Zeng, X.L.Zhou, C.Lin, J.Zhang, X.S.Yin, J.Li. Crystal Structure of Hcov 229E Main Protease in Complex with PF07321332 To Be Published.