Fluorine in PDB 2hwi: Hcv NS5B Allosteric Inhibitor Complex

All present enzymatic activity of Hcv NS5B Allosteric Inhibitor Complex:
2.7.7.48;

The structure of Hcv NS5B Allosteric Inhibitor Complex, PDB code: 2hwi was solved by N.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.997, 106.585, 127.200, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 25.9

The binding sites of Fluorine atom in the Hcv NS5B Allosteric Inhibitor Complex (pdb code 2hwi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hcv NS5B Allosteric Inhibitor Complex, PDB code: 2hwi:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hcv NS5B Allosteric Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hcv NS5B Allosteric Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:30.6 occ:1.00 F A:VRX600 0.0 30.6 1.0 C3 A:VRX600 1.4 29.0 1.0 C2 A:VRX600 2.4 30.7 1.0 C4 A:VRX600 2.4 28.2 1.0 N A:MET423 2.9 14.6 1.0 CA A:MET423 3.2 15.3 1.0 CB A:ARG422 3.2 17.1 1.0 CB A:MET423 3.3 14.3 1.0 C A:ARG422 3.4 16.5 1.0 O A:LEU419 3.5 17.9 1.0 CD2 A:TRP528 3.6 21.8 1.0 CE2 A:TRP528 3.7 21.5 1.0 C1 A:VRX600 3.7 28.3 1.0 C5 A:VRX600 3.7 29.4 1.0 CG A:TRP528 3.9 21.5 1.0 CA A:ARG422 3.9 15.6 1.0 NE1 A:TRP528 4.0 19.7 1.0 CE3 A:TRP528 4.0 21.0 1.0 CD1 A:TRP528 4.1 21.8 1.0 CZ2 A:TRP528 4.1 19.7 1.0 O A:ARG422 4.2 13.6 1.0 C6 A:VRX600 4.2 30.1 1.0 CZ3 A:TRP528 4.4 21.9 1.0 CG A:MET423 4.4 17.0 1.0 CD1 A:LEU419 4.4 19.3 1.0 CH2 A:TRP528 4.4 19.4 1.0 C A:LEU419 4.5 18.3 1.0 CG A:ARG422 4.5 16.6 1.0 NE A:ARG422 4.5 17.6 1.0 CD A:ARG422 4.6 18.4 1.0 CB A:TRP528 4.7 22.3 1.0 CA A:LEU419 4.7 17.5 1.0 N A:ARG422 4.7 14.7 1.0 C A:MET423 4.7 15.2 1.0 CZ A:ARG422 4.8 20.3 1.0

Fluorine binding site 2 out of 2 in the Hcv NS5B Allosteric Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hcv NS5B Allosteric Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F600 b:35.0 occ:1.00 F B:VRX600 0.0 35.0 1.0 C3 B:VRX600 1.4 32.8 1.0 C2 B:VRX600 2.4 34.4 1.0 C4 B:VRX600 2.4 33.0 1.0 N B:MET423 2.9 17.7 1.0 CB B:ARG422 3.2 13.3 1.0 CB B:MET423 3.2 20.0 1.0 CA B:MET423 3.3 17.9 1.0 O B:LEU419 3.4 18.3 1.0 C B:ARG422 3.5 17.1 1.0 C1 B:VRX600 3.7 32.6 1.0 C5 B:VRX600 3.7 32.2 1.0 CD2 B:TRP528 3.7 22.6 1.0 CE2 B:TRP528 3.8 22.4 1.0 CA B:ARG422 4.0 15.2 1.0 CG B:TRP528 4.1 23.9 1.0 CE3 B:TRP528 4.1 23.8 1.0 CD1 B:LEU419 4.1 24.6 1.0 NE1 B:TRP528 4.1 22.6 1.0 C6 B:VRX600 4.2 33.6 1.0 CZ2 B:TRP528 4.2 22.6 1.0 O B:ARG422 4.2 17.8 1.0 CD1 B:TRP528 4.3 22.1 1.0 CG B:MET423 4.4 22.4 1.0 C B:LEU419 4.4 18.5 1.0 CG B:ARG422 4.4 15.9 1.0 CZ3 B:TRP528 4.4 23.9 1.0 CD B:ARG422 4.5 19.4 1.0 NE B:ARG422 4.5 18.9 1.0 CH2 B:TRP528 4.5 22.3 1.0 CA B:LEU419 4.6 18.9 1.0 N B:ARG422 4.7 14.3 1.0 CZ B:ARG422 4.8 20.2 1.0 C B:MET423 4.8 18.6 1.0 CB B:TRP528 4.8 24.2 1.0 CG B:LEU419 4.9 24.5 1.0

S.Yan, T.Appleby, G.Larson, J.Z.Wu, R.Hamatake, Z.Hong, N.Yao. Structure-Based Design of A Novel Thiazolone Scaffold As Hcv NS5B Polymerase Allosteric Inhibitors. Bioorg.Med.Chem.Lett. V. 16 5888 2006.
ISSN: ISSN 0960-894X
PubMed: 16934455
DOI: 10.1016/J.BMCL.2006.08.056