Fluorine in PDB 4kbi: Hcv NS5B GT1B N316Y with Cmpd 4

All present enzymatic activity of Hcv NS5B GT1B N316Y with Cmpd 4:
2.7.7.48;

The structure of Hcv NS5B GT1B N316Y with Cmpd 4, PDB code: 4kbi was solved by S.P.Williams, K.M.Kahler, J.B.Shotwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.72 / 2.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.040, 106.450, 126.490, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 25

The binding sites of Fluorine atom in the Hcv NS5B GT1B N316Y with Cmpd 4 (pdb code 4kbi). 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 GT1B N316Y with Cmpd 4, PDB code: 4kbi:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Hcv NS5B GT1B N316Y with Cmpd 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hcv NS5B GT1B N316Y with Cmpd 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:26.3 occ:1.00 F22 A:1C0601 0.0 26.3 1.0 C21 A:1C0601 1.3 26.2 1.0 C23 A:1C0601 2.4 25.1 1.0 C20 A:1C0601 2.4 27.4 1.0 B18 A:1C0601 3.2 28.4 1.0 O19 A:1C0601 3.4 30.1 1.0 C15 A:1C0601 3.6 27.3 1.0 C13 A:1C0601 3.6 23.9 1.0 C14 A:1C0601 4.1 25.9 1.0 C32 A:1C0601 4.1 17.4 1.0 CE2 A:TYR316 4.4 20.1 1.0 O17 A:1C0601 4.5 29.0 1.0 CB A:CYS366 4.5 20.2 1.0 C16 A:1C0601 4.7 28.0 1.0 C12 A:1C0601 4.9 21.4 1.0 O A:CYS366 4.9 20.2 1.0 C31 A:1C0601 4.9 17.3 1.0 SG A:CYS366 5.0 22.7 1.0

Fluorine binding site 2 out of 4 in the Hcv NS5B GT1B N316Y with Cmpd 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hcv NS5B GT1B N316Y with Cmpd 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:17.6 occ:1.00 F38 A:1C0601 0.0 17.6 1.0 C37 A:1C0601 1.3 17.8 1.0 C36 A:1C0601 2.3 17.6 1.0 C39 A:1C0601 2.3 18.1 1.0 CG2 A:ILE363 3.1 20.9 1.0 CB A:ILE363 3.3 21.7 1.0 C35 A:1C0601 3.6 17.7 1.0 C40 A:1C0601 3.6 18.0 1.0 O A:HOH705 3.9 4.8 1.0 CD1 A:LEU360 3.9 22.9 1.0 CD1 A:ILE363 4.0 21.7 1.0 CG1 A:VAL321 4.0 14.7 1.0 O A:ILE363 4.1 21.3 1.0 C34 A:1C0601 4.1 18.0 1.0 CG1 A:ILE363 4.2 22.6 1.0 CG2 A:VAL321 4.3 13.6 1.0 O A:LEU360 4.4 23.4 1.0 C A:ILE363 4.5 21.5 1.0 CD2 A:LEU204 4.5 20.0 1.0 CA A:ILE363 4.5 22.0 1.0 CB A:VAL321 4.7 14.2 1.0 CD1 A:LEU204 4.8 19.1 1.0

Fluorine binding site 3 out of 4 in the Hcv NS5B GT1B N316Y with Cmpd 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hcv NS5B GT1B N316Y with Cmpd 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:26.7 occ:1.00 F22 B:1C0601 0.0 26.7 1.0 C21 B:1C0601 1.3 26.1 1.0 C23 B:1C0601 2.4 25.4 1.0 C20 B:1C0601 2.4 27.4 1.0 B18 B:1C0601 3.2 28.0 1.0 O19 B:1C0601 3.4 29.3 1.0 O B:HOH1041 3.5 28.0 1.0 C15 B:1C0601 3.5 27.4 1.0 C13 B:1C0601 3.6 24.1 1.0 C14 B:1C0601 4.0 26.2 1.0 C32 B:1C0601 4.1 19.4 1.0 CE2 B:TYR316 4.3 21.4 1.0 O17 B:1C0601 4.5 29.1 1.0 CB B:CYS366 4.5 20.1 1.0 C16 B:1C0601 4.7 28.1 1.0 O B:CYS366 4.8 19.9 1.0 C31 B:1C0601 4.9 19.5 1.0 SG B:CYS366 4.9 20.8 1.0 C12 B:1C0601 4.9 22.3 1.0 CD2 B:TYR316 4.9 20.5 1.0

Fluorine binding site 4 out of 4 in the Hcv NS5B GT1B N316Y with Cmpd 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hcv NS5B GT1B N316Y with Cmpd 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:21.6 occ:1.00 F38 B:1C0601 0.0 21.6 1.0 C37 B:1C0601 1.3 20.1 1.0 C36 B:1C0601 2.3 19.8 1.0 C39 B:1C0601 2.4 20.3 1.0 CG2 B:ILE363 3.2 22.6 1.0 CB B:ILE363 3.3 23.2 1.0 C35 B:1C0601 3.6 19.4 1.0 C40 B:1C0601 3.6 19.4 1.0 O B:HOH701 3.8 6.3 1.0 CD1 B:ILE363 3.8 23.0 1.0 CD1 B:LEU360 3.9 23.1 1.0 C34 B:1C0601 4.1 18.9 1.0 CG1 B:VAL321 4.1 14.5 1.0 CG1 B:ILE363 4.2 23.9 1.0 O B:ILE363 4.3 22.7 1.0 CG2 B:VAL321 4.3 13.4 1.0 O B:LEU360 4.4 23.1 1.0 CD1 B:LEU204 4.4 20.8 1.0 C B:ILE363 4.6 22.8 1.0 CA B:ILE363 4.6 23.4 1.0 CD2 B:LEU204 4.6 20.9 1.0 CB B:VAL321 4.8 14.2 1.0

A.Maynard, R.M.Crosby, B.Ellis, R.Hamatake, Z.Hong, B.A.Johns, K.M.Kahler, C.Koble, A.Leivers, M.R.Leivers, A.Mathis, A.J.Peat, J.J.Pouliot, C.D.Roberts, V.Samano, R.M.Schmidt, G.K.Smith, A.Spaltenstein, E.L.Stewart, P.Thommes, E.M.Turner, C.Voitenleitner, J.T.Walker, G.Waitt, J.Weatherhead, K.Weaver, S.Williams, L.Wright, Z.Z.Xiong, D.Haigh, J.B.Shotwell. Discovery of A Potent Boronic Acid Derived Inhibitor of the Hcv Rna-Dependent Rna Polymerase. J.Med.Chem. V. 57 1902 2014.
ISSN: ISSN 0022-2623
PubMed: 23672667
DOI: 10.1021/JM400317W