Fluorine in PDB 6rwz: Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3

The structure of Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3, PDB code: 6rwz was solved by M.Ge, R.W.Molt Jr., H.T.Jenkins, G.M.Blackburn, Y.Jin, A.A.Antson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.23 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.920, 71.360, 57.349, 90.00, 93.73, 90.00
R / Rfree (%)	16.7 / 20.6

The structure of Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3 also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Fluorine atom in the Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3 (pdb code 6rwz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3, PDB code: 6rwz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:27.0 occ:1.00 F1 A:BEF702 0.0 27.0 1.0 BE A:BEF702 1.5 24.6 1.0 MN A:MN701 2.0 23.4 1.0 F2 A:BEF702 2.5 26.7 1.0 F3 A:BEF702 2.6 27.6 1.0 O3B A:ADP703 2.6 24.3 1.0 OE2 A:GLU286 2.8 25.0 1.0 O A:HOH904 2.8 26.8 1.0 O A:HOH877 3.0 23.3 1.0 O1B A:ADP703 3.0 24.0 1.0 O A:HOH960 3.1 25.9 1.0 OE1 A:GLU286 3.2 23.0 1.0 O A:HOH1034 3.3 20.7 1.0 CD A:GLU286 3.3 26.2 1.0 PB A:ADP703 3.4 25.6 1.0 O A:HOH949 3.8 31.4 1.0 OG1 A:THR201 4.0 26.4 1.0 CA A:GLY415 4.4 26.8 1.0 O2B A:ADP703 4.4 25.2 1.0 NZ A:LYS200 4.5 25.0 1.0 CE A:LYS200 4.5 25.3 1.0 O3A A:ADP703 4.5 25.8 1.0 NH2 A:ARG462 4.6 23.0 1.0 NH2 A:ARG459 4.7 24.2 1.0 CG A:GLU286 4.8 22.8 1.0 N A:GLY415 4.9 26.9 1.0 O1A A:ADP703 4.9 27.5 1.0 OE1 A:GLN455 5.0 20.9 1.0

Fluorine binding site 2 out of 3 in the Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:26.7 occ:1.00 F2 A:BEF702 0.0 26.7 1.0 BE A:BEF702 1.6 24.6 1.0 O A:HOH1034 2.4 20.7 1.0 F1 A:BEF702 2.5 27.0 1.0 F3 A:BEF702 2.6 27.6 1.0 O3B A:ADP703 2.7 24.3 1.0 NZ A:LYS200 2.8 25.0 1.0 CE A:LYS200 3.3 25.3 1.0 CA A:PRO196 3.5 24.5 1.0 CB A:ALA317 3.5 24.1 1.0 PB A:ADP703 3.7 25.6 1.0 O2B A:ADP703 4.0 25.2 1.0 CB A:PRO196 4.0 25.2 1.0 MN A:MN701 4.1 23.4 1.0 O1B A:ADP703 4.1 24.0 1.0 O A:HOH960 4.1 25.9 1.0 O A:HOH877 4.1 23.3 1.0 N A:ALA317 4.2 22.0 1.0 N A:PRO196 4.2 25.0 1.0 N A:GLY197 4.2 24.9 1.0 O A:HIS195 4.4 26.2 1.0 C A:PRO196 4.4 27.1 1.0 CA A:ALA317 4.4 24.3 1.0 CG A:PRO196 4.5 25.8 1.0 OE1 A:GLU286 4.5 23.0 1.0 NE2 A:GLN455 4.6 20.2 1.0 OE1 A:GLN455 4.6 20.9 1.0 C A:HIS195 4.6 25.1 1.0 O A:LEU194 4.7 27.9 1.0 CD A:LYS200 4.8 26.6 1.0 NH2 A:ARG459 4.9 24.2 1.0 CD A:PRO196 4.9 25.4 1.0

Fluorine binding site 3 out of 3 in the Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Zika Virus NS3 Helicase in Complex with Adp-BEF3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:27.6 occ:1.00 F3 A:BEF702 0.0 27.6 1.0 BE A:BEF702 1.6 24.6 1.0 F1 A:BEF702 2.6 27.0 1.0 F2 A:BEF702 2.6 26.7 1.0 O3B A:ADP703 2.7 24.3 1.0 NH2 A:ARG459 2.9 24.2 1.0 NH1 A:ARG462 2.9 25.3 1.0 O A:HOH949 3.4 31.4 1.0 O A:HOH960 3.4 25.9 1.0 NH2 A:ARG462 3.5 23.0 1.0 CZ A:ARG462 3.6 23.8 1.0 NH1 A:ARG459 3.7 25.1 1.0 CZ A:ARG459 3.7 23.9 1.0 CB A:PRO196 3.8 25.2 1.0 CA A:PRO196 3.9 24.5 1.0 N A:GLY197 4.0 24.9 1.0 OE1 A:GLN455 4.1 20.9 1.0 O A:HOH1034 4.1 20.7 1.0 PB A:ADP703 4.2 25.6 1.0 C A:PRO196 4.4 27.1 1.0 MN A:MN701 4.4 23.4 1.0 O A:HOH904 4.5 26.8 1.0 O1B A:ADP703 4.7 24.0 1.0 CG A:PRO196 4.7 25.8 1.0 O A:GLY458 4.8 23.3 1.0 O3A A:ADP703 4.9 25.8 1.0 NE A:ARG462 4.9 22.3 1.0 NE A:ARG459 5.0 21.4 1.0

M.Ge, R.W.Molt Jr., H.T.Jenkins, G.M.Blackburn, Y.Jin, A.A.Antson. New Mfx Transition State Analog Reveals Molecular Mechanism of Ntp Hydrolysis By the Zika Virus NS3 Helicase To Be Published.