Fluorine in PDB 6ku8: Structure of Hrv-C 3C Protein with Rupintrivir

All present enzymatic activity of Structure of Hrv-C 3C Protein with Rupintrivir:
2.7.7.48; 3.4.22.28; 3.4.22.29; 3.6.1.15;

The structure of Structure of Hrv-C 3C Protein with Rupintrivir, PDB code: 6ku8 was solved by L.Zhu, S.Yuan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	52.903, 95.626, 98.853, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 22.3

The binding sites of Fluorine atom in the Structure of Hrv-C 3C Protein with Rupintrivir (pdb code 6ku8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Hrv-C 3C Protein with Rupintrivir, PDB code: 6ku8:

Fluorine binding site 1 out of 1 in the Structure of Hrv-C 3C Protein with Rupintrivir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Hrv-C 3C Protein with Rupintrivir within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.6 occ:1.00 F1 A:AG7501 0.0 48.6 1.0 C09 A:AG7501 1.4 47.9 1.0 O A:HOH606 2.2 35.4 1.0 C08 A:AG7501 2.4 48.3 1.0 C10 A:AG7501 2.4 49.6 1.0 H31 A:AG7501 2.6 58.0 1.0 H33 A:AG7501 2.6 59.5 1.0 O A:LEU127 3.3 33.3 1.0 CB A:ASN130 3.3 30.5 1.0 ND2 A:ASN130 3.3 30.3 1.0 OG1 A:THR132 3.5 27.6 1.0 O A:HOH720 3.5 39.9 1.0 C07 A:AG7501 3.7 46.7 1.0 C11 A:AG7501 3.7 49.7 1.0 OE1 A:GLU71 3.7 27.3 1.0 CG A:ASN130 3.8 30.8 1.0 O A:ASN130 3.9 26.6 1.0 CB A:LEU127 4.0 32.5 1.0 C06 A:AG7501 4.2 47.9 1.0 CD A:GLU71 4.2 29.9 1.0 C A:LEU127 4.2 36.9 1.0 CA A:ASN130 4.3 30.1 1.0 CG A:GLU71 4.4 28.8 1.0 H30 A:AG7501 4.4 56.0 1.0 H34 A:AG7501 4.4 59.6 1.0 C A:ASN130 4.5 31.1 1.0 CA A:LEU127 4.6 31.8 1.0 N A:ASN130 4.7 32.9 1.0 OE2 A:GLU71 4.9 30.4 1.0 CB A:THR132 4.9 28.4 1.0 CD1 A:LEU127 4.9 25.6 1.0 CG A:LEU127 4.9 27.8 1.0 N A:LEU127 4.9 28.3 1.0

S.Yuan, K.Fan, Z.Chen, Y.Sun, H.Hou, L.Zhu. Structure of the Hrv-C 3C-Rupintrivir Complex Provides New Insights For Inhibitor Design. Virol Sin 2020.
ISSN: ISSN 1995-820X
PubMed: 32103448
DOI: 10.1007/S12250-020-00196-4