Fluorine in PDB 6n4n: Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex

The structure of Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex, PDB code: 6n4n was solved by Z.Wang, G.W.Foight, D.Baker, D.J.Maly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.16 / 2.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.840, 69.256, 99.344, 90.00, 108.59, 90.00
R / Rfree (%)	20.4 / 24.1

The structure of Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex (pdb code 6n4n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex, PDB code: 6n4n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex


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 the Designed Protein DNCR2/Danoprevir/NS3A Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:30.1 occ:1.00 F1 A:TSV1202 0.0 30.1 1.0 C21 A:TSV1202 1.3 26.1 1.0 C26 A:TSV1202 2.4 25.0 1.0 C17 A:TSV1202 2.4 25.7 1.0 C31 A:TSV1202 3.0 23.8 1.0 NE A:ARG1155 3.3 20.9 1.0 OD1 A:ASP1168 3.4 29.0 1.0 CD A:ARG1155 3.7 20.1 1.0 CG A:ASP1168 3.7 28.2 1.0 C14 A:TSV1202 3.7 25.1 1.0 C24 A:TSV1202 3.7 24.6 1.0 CG A:ARG1155 3.8 19.7 1.0 SD F:MET176 3.8 26.2 1.0 C6 A:TSV1202 3.8 20.3 1.0 OD2 A:ASP1168 3.9 29.8 1.0 CZ A:ARG1155 4.0 21.2 1.0 C16 A:TSV1202 4.2 24.6 1.0 CB A:ALA1156 4.2 21.4 1.0 NH1 A:ARG1155 4.3 21.1 1.0 N4 A:TSV1202 4.4 23.4 1.0 CB A:ASP1168 4.5 25.8 1.0 CG F:MET176 4.6 26.7 1.0 C12 A:TSV1202 4.8 23.7 1.0 CB A:ARG1155 4.9 19.6 1.0 NH2 A:ARG1155 4.9 21.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Designed Protein DNCR2/Danoprevir/NS3A Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F1202 b:29.2 occ:1.00 F1 B:TSV1202 0.0 29.2 1.0 C21 B:TSV1202 1.3 26.0 1.0 C26 B:TSV1202 2.4 25.2 1.0 C17 B:TSV1202 2.4 25.1 1.0 C31 B:TSV1202 3.0 24.2 1.0 O B:HOH1328 3.2 35.0 1.0 OD1 B:ASP1168 3.3 32.0 1.0 NE B:ARG1155 3.4 21.9 1.0 CG B:ASP1168 3.5 30.2 1.0 C14 B:TSV1202 3.7 25.3 1.0 SD C:MET176 3.7 29.4 1.0 C24 B:TSV1202 3.7 24.4 1.0 OD2 B:ASP1168 3.7 31.8 1.0 CD B:ARG1155 3.8 20.9 1.0 C6 B:TSV1202 3.8 25.2 1.0 CG B:ARG1155 3.8 20.8 1.0 CZ B:ARG1155 4.1 22.3 1.0 CB B:ALA1156 4.2 22.1 1.0 C16 B:TSV1202 4.2 24.9 1.0 CB B:ASP1168 4.3 28.1 1.0 NH1 B:ARG1155 4.4 22.6 1.0 N4 B:TSV1202 4.4 23.8 1.0 CG C:MET176 4.5 29.2 1.0 C12 B:TSV1202 4.8 24.0 1.0 CB B:ARG1155 4.9 20.5 1.0 NH2 B:ARG1155 5.0 21.8 1.0

G.W.Foight, Z.Wang, C.T.Wei, P.Jr Greisen, K.M.Warner, D.Cunningham-Bryant, K.Park, T.J.Brunette, W.Sheffler, D.Baker, D.J.Maly. Multi-Input Chemical Control of Protein Dimerization For Programming Graded Cellular Responses. Nat.Biotechnol. V. 37 1209 2019.
ISSN: ISSN 1087-0156
PubMed: 31501561
DOI: 10.1038/S41587-019-0242-8