Fluorine in PDB 3ruo: Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088)

All present enzymatic activity of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088):
3.4.22.28;

The structure of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088), PDB code: 3ruo was solved by Z.Kaczmarska, R.Janowski, L.Costenaro, B.Coutard, H.Norder, B.Canard, M.Coll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.995, 63.911, 66.357, 90.00, 90.43, 90.00
R / Rfree (%)	16.6 / 19.8

The structure of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088) also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088) (pdb code 3ruo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088), PDB code: 3ruo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088) within 5.0Å range: probe atom residue distance (Å) B Occ A:F190 b:22.2 occ:1.00 F1 A:AG7190 0.0 22.2 1.0 C09 A:AG7190 1.3 17.5 1.0 C10 A:AG7190 2.4 17.9 1.0 C08 A:AG7190 2.4 18.1 1.0 O A:HOH332 3.0 31.9 1.0 NH2 A:ARG39 3.2 20.8 0.5 OG1 A:THR130 3.2 21.2 1.0 CB A:THR130 3.2 17.5 1.0 O A:LEU127 3.2 17.9 1.0 OE1 A:GLU71 3.6 14.9 1.0 C11 A:AG7190 3.6 16.6 1.0 C07 A:AG7190 3.6 16.8 1.0 CG2 A:THR130 3.9 18.0 1.0 C06 A:AG7190 4.1 13.7 1.0 ND2 A:ASN69 4.3 15.0 1.0 C A:LEU127 4.3 18.0 1.0 CD A:GLU71 4.3 15.2 1.0 O A:HOH459 4.3 25.2 1.0 CZ A:ARG39 4.4 17.4 0.5 CA A:THR130 4.4 17.8 1.0 O A:HOH238 4.5 20.6 1.0 N A:THR130 4.6 18.8 1.0 O A:GLY128 4.6 22.3 1.0 OE2 A:GLU71 4.7 18.4 1.0 OG1 A:THR132 4.8 14.1 1.0 C A:GLY128 4.9 21.2 1.0 O A:THR130 4.9 16.1 1.0 CA A:GLY128 4.9 20.3 1.0 CG A:LEU127 4.9 17.1 1.0 CB A:LEU127 5.0 16.3 1.0 N A:GLY128 5.0 19.1 1.0

Fluorine binding site 2 out of 2 in the Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088) within 5.0Å range: probe atom residue distance (Å) B Occ B:F190 b:23.2 occ:1.00 F1 B:AG7190 0.0 23.2 1.0 C09 B:AG7190 1.4 20.5 1.0 C10 B:AG7190 2.4 20.5 1.0 C08 B:AG7190 2.4 23.5 1.0 NH2 B:ARG39 2.9 33.7 1.0 O B:LEU127 3.2 20.7 1.0 OG1 B:THR130 3.2 24.1 1.0 CB B:THR130 3.4 20.7 1.0 O B:HOH258 3.5 24.8 1.0 O B:HOH256 3.5 20.6 1.0 C11 B:AG7190 3.6 20.0 1.0 C07 B:AG7190 3.7 21.7 1.0 OE1 B:GLU71 4.0 16.6 1.0 O B:GLY128 4.0 24.3 1.0 C06 B:AG7190 4.1 18.8 1.0 CZ B:ARG39 4.2 30.1 1.0 C B:LEU127 4.2 20.8 1.0 N B:THR130 4.3 21.8 1.0 C B:GLY128 4.3 23.2 1.0 CA B:GLY128 4.4 22.5 1.0 CG2 B:THR130 4.4 20.0 1.0 CA B:THR130 4.5 21.2 1.0 CD B:GLU71 4.7 17.4 1.0 O B:HOH388 4.7 22.6 1.0 N B:GLY128 4.7 21.3 1.0 ND2 B:ASN69 4.9 14.3 1.0 OE2 B:GLU71 4.9 19.8 1.0 NE B:ARG39 4.9 21.6 1.0

L.Costenaro, Z.Kaczmarska, C.Arnan, R.Janowski, B.Coutard, M.Sola, A.E.Gorbalenya, H.Norder, B.Canard, M.Coll. Structural Basis For Antiviral Inhibition of the Main Protease, 3C, From Human Enterovirus 93. J.Virol. V. 85 10764 2011.
ISSN: ISSN 0022-538X
PubMed: 21835784
DOI: 10.1128/JVI.05062-11