Fluorine in PDB 6mvq: Hcv NS5B 1B N316 Bound to Compound 31

The structure of Hcv NS5B 1B N316 Bound to Compound 31, PDB code: 6mvq was solved by S.P.Williams, K.Kahler, D.J.Price, A.J.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.68 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.811, 106.565, 126.509, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 23.8

The binding sites of Fluorine atom in the Hcv NS5B 1B N316 Bound to Compound 31 (pdb code 6mvq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Hcv NS5B 1B N316 Bound to Compound 31, PDB code: 6mvq:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Hcv NS5B 1B N316 Bound to Compound 31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hcv NS5B 1B N316 Bound to Compound 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:51.5 occ:1.00 F30 A:K4M601 0.0 51.5 1.0 C29 A:K4M601 1.3 48.8 1.0 C31 A:K4M601 2.4 47.4 1.0 C25 A:K4M601 2.4 50.4 1.0 B26 A:K4M601 2.8 51.7 1.0 O A:HOH841 3.0 44.1 1.0 O28 A:K4M601 3.1 54.5 1.0 O27 A:K4M601 3.4 53.1 1.0 CA A:TYR448 3.6 33.0 1.0 O A:HOH844 3.6 46.9 1.0 C24 A:K4M601 3.6 48.2 1.0 C22 A:K4M601 3.6 44.7 1.0 N A:GLY449 3.9 33.9 1.0 N A:TYR448 4.0 33.3 1.0 C A:TYR448 4.0 33.4 1.0 C23 A:K4M601 4.1 45.6 1.0 C16 A:K4M601 4.3 34.6 1.0 CD1 A:TYR448 4.4 31.3 1.0 CB A:TYR448 4.7 32.3 1.0 C21 A:K4M601 4.8 40.3 1.0 C14 A:K4M601 4.8 34.9 1.0 CA A:GLY449 4.9 34.3 1.0 O A:TYR448 5.0 34.2 1.0 CG A:TYR448 5.0 31.8 1.0

Fluorine binding site 2 out of 4 in the Hcv NS5B 1B N316 Bound to Compound 31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hcv NS5B 1B N316 Bound to Compound 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:33.2 occ:1.00 F36 A:K4M601 0.0 33.2 1.0 C35 A:K4M601 1.3 33.9 1.0 C34 A:K4M601 2.3 33.4 1.0 C37 A:K4M601 2.4 33.9 1.0 CG2 A:ILE363 3.1 32.8 1.0 CB A:ILE363 3.2 33.4 1.0 O A:HOH725 3.6 42.5 1.0 O A:ILE363 3.6 32.0 1.0 C33 A:K4M601 3.6 33.4 1.0 C38 A:K4M601 3.6 33.8 1.0 C A:ILE363 4.0 33.0 1.0 C32 A:K4M601 4.1 33.6 1.0 O A:LEU360 4.2 38.4 1.0 CD1 A:ILE363 4.2 33.8 1.0 CD1 A:LEU360 4.2 38.2 1.0 CA A:ILE363 4.2 33.7 1.0 CG1 A:ILE363 4.3 34.1 1.0 CG1 A:VAL321 4.4 30.2 1.0 CD2 A:LEU204 4.4 35.7 1.0 CG2 A:VAL321 4.5 29.8 1.0 CD1 A:LEU204 4.5 35.6 1.0 N A:THR364 5.0 32.5 1.0

Fluorine binding site 3 out of 4 in the Hcv NS5B 1B N316 Bound to Compound 31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hcv NS5B 1B N316 Bound to Compound 31 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:50.5 occ:1.00 F30 B:K4M601 0.0 50.5 1.0 C29 B:K4M601 1.3 48.1 1.0 C31 B:K4M601 2.4 46.3 1.0 C25 B:K4M601 2.4 49.5 1.0 B26 B:K4M601 2.8 51.0 1.0 O B:HOH819 2.9 39.9 1.0 O28 B:K4M601 3.1 54.4 1.0 CA B:TYR448 3.5 31.2 1.0 O27 B:K4M601 3.5 51.7 1.0 C22 B:K4M601 3.6 44.2 1.0 C24 B:K4M601 3.7 47.1 1.0 N B:GLY449 3.8 32.0 1.0 N B:TYR448 3.8 31.6 1.0 C B:TYR448 3.9 31.6 1.0 C23 B:K4M601 4.1 45.3 1.0 CD1 B:TYR448 4.4 30.1 1.0 C16 B:K4M601 4.6 33.7 1.0 CB B:TYR448 4.6 30.9 1.0 CA B:GLY449 4.7 31.8 1.0 C21 B:K4M601 4.8 40.1 1.0 O B:TYR448 4.9 32.4 1.0 CG B:TYR448 5.0 30.6 1.0 C14 B:K4M601 5.0 33.9 1.0

Fluorine binding site 4 out of 4 in the Hcv NS5B 1B N316 Bound to Compound 31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hcv NS5B 1B N316 Bound to Compound 31 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:32.3 occ:1.00 F36 B:K4M601 0.0 32.3 1.0 C35 B:K4M601 1.3 32.5 1.0 C34 B:K4M601 2.3 32.3 1.0 C37 B:K4M601 2.4 32.6 1.0 CG2 B:ILE363 3.1 33.9 1.0 CB B:ILE363 3.3 34.0 1.0 O B:HOH713 3.5 33.9 1.0 O B:ILE363 3.6 33.0 1.0 C33 B:K4M601 3.6 32.4 1.0 C38 B:K4M601 3.6 32.6 1.0 C B:ILE363 4.1 33.4 1.0 C32 B:K4M601 4.1 32.4 1.0 CD1 B:LEU360 4.2 34.1 1.0 O B:LEU360 4.3 34.1 1.0 CD1 B:ILE363 4.3 34.2 1.0 CD1 B:LEU204 4.3 29.8 1.0 CA B:ILE363 4.3 34.2 1.0 CG1 B:ILE363 4.3 34.6 1.0 CD2 B:LEU204 4.4 30.1 1.0 CG1 B:VAL321 4.4 28.8 1.0 CG2 B:VAL321 4.6 28.5 1.0 CG B:LEU204 4.9 30.1 1.0 N B:THR364 5.0 32.8 1.0

P.Y.Chong, J.B.Shotwell, J.Miller, D.J.Price, A.Maynard, C.Voitenleitner, A.Mathis, S.Williams, J.J.Pouliot, K.Creech, F.Wang, J.Fang, H.Zhang, V.W.Tai, E.Turner, K.M.Kahler, R.Crosby, A.J.Peat. Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired By Metabolites of A Failed Clinical Hcv Inhibitor. J.Med.Chem. V. 62 3254 2019.
ISSN: ISSN 0022-2623
PubMed: 30763090
DOI: 10.1021/ACS.JMEDCHEM.8B01719