Fluorine in PDB 4tlr: NS5B in Complex with Lactam-Thiophene Carboxylic Acids

All present enzymatic activity of NS5B in Complex with Lactam-Thiophene Carboxylic Acids:
2.7.7.48;

The structure of NS5B in Complex with Lactam-Thiophene Carboxylic Acids, PDB code: 4tlr was solved by R.Chopra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.86 / 1.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.410, 68.060, 143.720, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.4

The binding sites of Fluorine atom in the NS5B in Complex with Lactam-Thiophene Carboxylic Acids (pdb code 4tlr). 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 NS5B in Complex with Lactam-Thiophene Carboxylic Acids, PDB code: 4tlr:

Fluorine binding site 1 out of 1 in the NS5B in Complex with Lactam-Thiophene Carboxylic Acids


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of NS5B in Complex with Lactam-Thiophene Carboxylic Acids within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:14.1 occ:1.00 F28 A:79Z602 0.0 14.1 1.0 C7 A:79Z602 1.3 14.8 1.0 C6 A:79Z602 2.3 14.4 1.0 C8 A:79Z602 2.3 16.1 1.0 CG2 A:ILE363 3.2 16.1 1.0 CB A:ILE363 3.3 14.9 1.0 C5 A:79Z602 3.6 13.0 1.0 C9 A:79Z602 3.6 14.9 1.0 O A:HOH840 3.6 12.1 1.0 CD1 A:LEU360 4.0 17.6 1.0 O A:ILE363 4.0 15.2 1.0 C4 A:79Z602 4.1 14.0 1.0 O A:LEU360 4.2 16.3 1.0 CD1 A:ILE363 4.2 14.8 1.0 CG1 A:VAL321 4.3 14.6 1.0 C A:ILE363 4.3 15.8 1.0 CG1 A:ILE363 4.3 15.3 1.0 CA A:ILE363 4.4 13.3 1.0 CD1 A:LEU204 4.5 18.0 1.0 CG2 A:VAL321 4.6 13.6 1.0 CD2 A:LEU204 4.7 19.9 1.0 CG2 A:VAL370 5.0 11.7 1.0 CB A:VAL321 5.0 14.8 1.0

D.Barnes-Seeman, C.Boiselle, C.Capacci-Daniel, R.Chopra, K.Hoffmaster, C.T.Jones, M.Kato, K.Lin, S.Ma, G.Pan, L.Shu, J.Wang, L.Whiteman, M.Xu, R.Zheng, J.Fu. Design and Synthesis of Lactam-Thiophene Carboxylic Acids As Potent Hepatitis C Virus Polymerase Inhibitors. Bioorg.Med.Chem.Lett. V. 24 3979 2014.
ISSN: ESSN 1464-3405
PubMed: 24986660
DOI: 10.1016/J.BMCL.2014.06.031