Fluorine in PDB 6ffs: Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors

All present enzymatic activity of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors:
3.4.22.28; 3.4.22.29; 3.6.1.15;

The structure of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors, PDB code: 6ffs was solved by C.Wiesmann, C.Farady, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.86
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.657, 77.657, 87.855, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 17.2

The binding sites of Fluorine atom in the Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors (pdb code 6ffs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors, PDB code: 6ffs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:37.4 occ:0.50 F30 A:D8E201 0.0 37.4 0.5 F30 A:D8E201 0.1 57.5 0.5 C24 A:D8E201 1.3 56.6 0.5 C24 A:D8E201 1.3 35.2 0.5 C25 A:D8E201 2.3 60.3 0.5 C23 A:D8E201 2.3 62.9 0.5 C25 A:D8E201 2.4 38.8 0.5 C23 A:D8E201 2.4 46.1 0.5 O A:HOH393 2.7 28.7 1.0 OD1 A:ASN130 3.1 37.9 1.0 CB A:ASN130 3.3 18.4 1.0 O A:LEU127 3.5 13.6 1.0 C26 A:D8E201 3.5 57.8 0.5 C22 A:D8E201 3.6 57.4 0.5 O A:HOH315 3.6 34.1 1.0 CG A:ASN130 3.6 29.6 1.0 C22 A:D8E201 3.6 42.2 0.5 C26 A:D8E201 3.6 37.4 0.5 OE1 A:GLU71 3.6 27.0 1.0 C21 A:D8E201 4.1 42.7 0.5 C21 A:D8E201 4.1 29.7 0.5 CD A:GLU71 4.2 18.5 1.0 OG1 A:THR132 4.4 16.6 1.0 C A:LEU127 4.5 17.4 1.0 CB A:LEU127 4.6 22.1 1.0 CA A:ASN130 4.6 17.1 1.0 O A:ASN130 4.7 13.8 1.0 CG A:GLU71 4.8 26.1 1.0 OE2 A:GLU71 4.8 24.4 1.0 ND2 A:ASN130 4.9 22.9 1.0 CB A:HIS40 5.0 20.1 1.0 N A:ASN130 5.0 17.3 1.0 C A:ASN130 5.0 14.6 1.0

Fluorine binding site 2 out of 2 in the Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:57.5 occ:0.50 F30 A:D8E201 0.0 57.5 0.5 F30 A:D8E201 0.1 37.4 0.5 C24 A:D8E201 1.3 56.6 0.5 C24 A:D8E201 1.4 35.2 0.5 C23 A:D8E201 2.4 62.9 0.5 C25 A:D8E201 2.4 60.3 0.5 C23 A:D8E201 2.4 46.1 0.5 C25 A:D8E201 2.5 38.8 0.5 O A:HOH393 2.6 28.7 1.0 OD1 A:ASN130 3.1 37.9 1.0 CB A:ASN130 3.4 18.4 1.0 O A:HOH315 3.5 34.1 1.0 CG A:ASN130 3.6 29.6 1.0 OE1 A:GLU71 3.6 27.0 1.0 O A:LEU127 3.6 13.6 1.0 C22 A:D8E201 3.6 57.4 0.5 C26 A:D8E201 3.6 57.8 0.5 C22 A:D8E201 3.7 42.2 0.5 C26 A:D8E201 3.7 37.4 0.5 C21 A:D8E201 4.1 42.7 0.5 C21 A:D8E201 4.2 29.7 0.5 CD A:GLU71 4.2 18.5 1.0 OG1 A:THR132 4.5 16.6 1.0 C A:LEU127 4.6 17.4 1.0 CA A:ASN130 4.7 17.1 1.0 CB A:LEU127 4.7 22.1 1.0 O A:ASN130 4.8 13.8 1.0 CG A:GLU71 4.8 26.1 1.0 OE2 A:GLU71 4.8 24.4 1.0 ND2 A:ASN130 4.8 22.9 1.0 CB A:HIS40 5.0 20.1 1.0

K.Namoto, F.Sirockin, H.Sellner, C.Wiesmann, F.Villard, R.J.Moreau, E.Valeur, S.C.Paulding, S.Schleeger, K.Schipp, J.Loup, L.Andrews, R.Swale, M.Robinson, C.J.Farady. Structure-Based Design and Synthesis of Macrocyclic Human Rhinovirus 3C Protease Inhibitors. Bioorg. Med. Chem. Lett. V. 28 906 2018.
ISSN: ESSN 1464-3405
PubMed: 29433930
DOI: 10.1016/J.BMCL.2018.01.064