Fluorine in PDB 3su2: Crystal Structure of NS3/4A Protease Variant A156T in Complex with Danoprevir

The structure of Crystal Structure of NS3/4A Protease Variant A156T in Complex with Danoprevir, PDB code: 3su2 was solved by C.A.Schiffer, K.P.Romano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.49 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.885, 58.528, 59.970, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.7

The structure of Crystal Structure of NS3/4A Protease Variant A156T in Complex with Danoprevir also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of NS3/4A Protease Variant A156T in Complex with Danoprevir (pdb code 3su2). 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 Crystal Structure of NS3/4A Protease Variant A156T in Complex with Danoprevir, PDB code: 3su2:

Fluorine binding site 1 out of 1 in the Crystal Structure of NS3/4A Protease Variant A156T in Complex with Danoprevir


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 NS3/4A Protease Variant A156T in Complex with Danoprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:F100 b:20.6 occ:1.00 F1 A:TSV100 0.0 20.6 1.0 C21 A:TSV100 1.3 17.9 1.0 C26 A:TSV100 2.4 16.5 1.0 C17 A:TSV100 2.4 17.2 1.0 C31 A:TSV100 3.0 16.0 1.0 CD A:ARG1155 3.4 11.6 1.0 NE A:ARG1155 3.5 12.4 1.0 C24 A:TSV100 3.6 15.1 1.0 C14 A:TSV100 3.7 15.6 1.0 CG2 A:THR1156 3.7 13.6 1.0 CG A:ARG1155 3.7 12.3 1.0 CZ A:ARG1155 4.1 15.1 1.0 OD2 A:ASP1168 4.1 17.4 1.0 C16 A:TSV100 4.2 15.2 1.0 N4 A:TSV100 4.3 15.9 1.0 NH2 A:ARG1155 4.7 13.8 1.0 C6 A:TSV100 4.7 22.3 1.0 OG1 A:THR1156 4.7 14.8 1.0 C12 A:TSV100 4.7 16.2 1.0 CB A:ASP1081 4.8 9.5 1.0 NH1 A:ARG1155 4.8 16.2 1.0 OD2 A:ASP1081 4.8 10.8 1.0 O A:HOH146 4.8 46.5 1.0 CB A:THR1156 4.9 12.9 1.0

K.P.Romano, A.Ali, C.Aydin, D.Soumana, A.Ozen, L.M.Deveau, C.Silver, H.Cao, A.Newton, C.J.Petropoulos, W.Huang, C.A.Schiffer. The Molecular Basis of Drug Resistance Against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog. V. 8 02832 2012.
ISSN: ISSN 1553-7366
PubMed: 22910833
DOI: 10.1371/JOURNAL.PPAT.1002832