Fluorine in PDB 6c2n: Crystal Structure of Hcv NS3/4A Double Mutant Variant Y56H/D168A in Complex with Danoprevir

The structure of Crystal Structure of Hcv NS3/4A Double Mutant Variant Y56H/D168A in Complex with Danoprevir, PDB code: 6c2n was solved by A.N.Matthew, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.68 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.964, 55.355, 58.891, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 19

The structure of Crystal Structure of Hcv NS3/4A Double Mutant Variant Y56H/D168A 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 Hcv NS3/4A Double Mutant Variant Y56H/D168A in Complex with Danoprevir (pdb code 6c2n). 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 Hcv NS3/4A Double Mutant Variant Y56H/D168A in Complex with Danoprevir, PDB code: 6c2n:

Fluorine binding site 1 out of 1 in the Crystal Structure of Hcv NS3/4A Double Mutant Variant Y56H/D168A 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 Hcv NS3/4A Double Mutant Variant Y56H/D168A in Complex with Danoprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:F1203 b:39.2 occ:1.00 F1 A:TSV1203 0.0 39.2 1.0 C21 A:TSV1203 1.4 31.9 1.0 C17 A:TSV1203 2.5 31.3 1.0 C26 A:TSV1203 2.6 32.9 1.0 O A:HOH1497 2.7 35.8 1.0 H17 A:TSV1203 2.7 37.5 1.0 H6 A:TSV1203 2.9 34.2 1.0 HG2 A:ARG1155 2.9 23.4 1.0 HE A:ARG1155 3.0 31.6 1.0 HD2 A:ARG1155 3.2 24.6 1.0 NE A:ARG1155 3.2 26.3 1.0 C31 A:TSV1203 3.3 30.6 1.0 HB3 A:ALA1156 3.4 14.6 1.0 H6A A:TSV1203 3.4 34.2 1.0 C6 A:TSV1203 3.4 28.5 1.0 H31 A:TSV1203 3.5 36.8 1.0 H6B A:TSV1203 3.5 34.2 1.0 CD A:ARG1155 3.5 20.5 1.0 HB2 A:ALA1156 3.5 14.6 1.0 CG A:ARG1155 3.6 19.5 1.0 CB A:ALA1156 3.9 12.2 1.0 C14 A:TSV1203 3.9 24.7 1.0 C24 A:TSV1203 3.9 29.6 1.0 HB3 A:ALA1168 4.0 17.1 1.0 CZ A:ARG1155 4.1 32.5 1.0 HB1 A:ALA1168 4.1 17.1 1.0 HG3 A:ARG1155 4.2 23.4 1.0 HH11 A:ARG1155 4.3 35.4 1.0 HB1 A:ALA1156 4.3 14.6 1.0 HB3 A:ARG1155 4.4 20.6 1.0 HD3 A:ARG1155 4.5 24.6 1.0 C16 A:TSV1203 4.5 25.7 1.0 CB A:ALA1168 4.5 14.3 1.0 NH1 A:ARG1155 4.5 29.5 1.0 N4 A:TSV1203 4.6 26.8 1.0 H14 A:TSV1203 4.7 29.7 1.0 CB A:ARG1155 4.7 17.1 1.0 HB2 A:ALA1168 4.8 17.1 1.0 H8A A:TSV1203 4.9 38.0 1.0 C9 A:TSV1203 4.9 24.1 1.0 C12 A:TSV1203 4.9 28.5 1.0 O A:HOH1367 5.0 23.8 1.0 NH2 A:ARG1155 5.0 28.5 1.0

A.N.Matthew, C.A.Schiffer. Clinical Signature Variant of Hcv NS3/4A Protease Uses A Novel Mechanism to Confer Resistance To Be Published.