Fluorine in PDB 5eqr: Crystal Structure of A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Danoprevir

The structure of Crystal Structure of A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Danoprevir, PDB code: 5eqr was solved by D.Soumana, N.K.Yilmaz, A.Ali, K.L.Prachanronarong, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.33 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.970, 58.494, 59.985, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 20

The structure of Crystal Structure of A Genotype 1A/3A Chimeric Hcv NS3/4A Protease 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 A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Danoprevir (pdb code 5eqr). 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 A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Danoprevir, PDB code: 5eqr:

Fluorine binding site 1 out of 1 in the Crystal Structure of A Genotype 1A/3A Chimeric Hcv NS3/4A Protease 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 A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Danoprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:36.6 occ:1.00 F1 A:TSV1201 0.0 36.6 1.0 C21 A:TSV1201 1.3 38.8 1.0 C26 A:TSV1201 2.3 28.6 1.0 C17 A:TSV1201 2.3 39.5 1.0 H17 A:TSV1201 2.5 47.4 1.0 OE1 A:GLN1168 2.7 19.7 1.0 HE A:ARG1155 2.7 18.7 1.0 HG2 A:ARG1155 2.8 26.4 1.0 HD2 A:ARG1155 2.8 21.8 1.0 H31 A:TSV1201 2.9 27.7 1.0 C31 A:TSV1201 3.0 23.1 1.0 NE A:ARG1155 3.1 15.6 1.0 CD A:ARG1155 3.2 18.1 1.0 CG A:ARG1155 3.4 22.0 1.0 H6B A:TSV1201 3.5 29.5 1.0 H6 A:TSV1201 3.5 29.5 1.0 C24 A:TSV1201 3.5 33.1 1.0 HB2 A:ALA1156 3.5 23.5 1.0 C14 A:TSV1201 3.6 19.4 1.0 HG3 A:ARG1155 3.7 26.4 1.0 HB3 A:ALA1156 3.7 23.5 1.0 O A:HOH1420 3.8 36.4 1.0 C6 A:TSV1201 3.8 24.6 1.0 H6A A:TSV1201 3.8 29.5 1.0 CD A:GLN1168 3.8 22.6 1.0 CZ A:ARG1155 3.9 22.2 1.0 C16 A:TSV1201 4.0 28.5 1.0 CB A:ALA1156 4.1 19.6 1.0 HD3 A:ARG1155 4.1 21.8 1.0 N4 A:TSV1201 4.2 30.0 1.0 HE22 A:GLN1168 4.2 28.3 1.0 HB3 A:GLN1168 4.3 24.1 1.0 HH11 A:ARG1155 4.3 29.9 1.0 H14 A:TSV1201 4.3 23.3 1.0 NE2 A:GLN1168 4.4 23.6 1.0 NH1 A:ARG1155 4.5 24.9 1.0 C12 A:TSV1201 4.5 35.9 1.0 HB1 A:ALA1156 4.5 23.5 1.0 HB2 A:ASP1081 4.7 18.6 1.0 CB A:ARG1155 4.7 24.3 1.0 HB3 A:ARG1155 4.7 29.2 1.0 NH2 A:ARG1155 4.7 22.3 1.0 HH21 A:ARG1155 4.8 26.7 1.0 HB2 A:GLN1168 4.8 24.1 1.0 CB A:GLN1168 4.9 20.1 1.0 CG A:GLN1168 5.0 26.7 1.0 HB3 A:ASP1081 5.0 18.6 1.0

D.I.Soumana, N.Kurt Yilmaz, A.Ali, K.L.Prachanronarong, C.A.Schiffer. Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease. J.Am.Chem.Soc. V. 138 11850 2016.
ISSN: ESSN 1520-5126
PubMed: 27512818
DOI: 10.1021/JACS.6B06454