Fluorine in PDB 4b76: Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function

All present enzymatic activity of Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function:
3.4.21.98; 3.6.1.15; 3.6.4.13;

The structure of Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function, PDB code: 4b76 was solved by S.M.Saalau-Bethell, A.J.Woodhead, G.Chessari, M.G.Carr, J.Coyle, B.Graham, S.D.Hiscock, C.W.Murray, P.Pathuri, S.J.Rich, C.J.Richardson, P.A.Williams, H.Jhoti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.15 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.353, 110.311, 142.149, 90.00, 90.00, 90.00
R / Rfree (%)	19.394 / 25.338

The binding sites of Fluorine atom in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function (pdb code 4b76). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function, PDB code: 4b76:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function within 5.0Å range: probe atom residue distance (Å) B Occ A:F1721 b:18.9 occ:0.82 F A:PW11721 0.0 18.9 0.8 C4 A:PW11721 1.3 18.6 0.8 C5 A:PW11721 2.3 18.7 0.8 C3 A:PW11721 2.3 22.7 0.8 H5 A:PW11721 2.5 19.8 0.8 O12 A:PW11721 2.7 21.9 0.8 OD1 A:ASP81 3.1 23.4 1.0 CG A:ASP81 3.4 17.8 1.0 CB A:HIS57 3.5 19.3 1.0 C11 A:PW11721 3.5 23.0 0.8 C8 A:PW11721 3.6 28.9 0.8 C6 A:PW11721 3.6 21.6 0.8 SD A:MET485 3.6 28.9 1.0 N A:HIS57 3.7 21.4 1.0 OD2 A:ASP81 3.7 24.5 1.0 CD2 A:TYR56 3.8 19.8 1.0 H10 A:PW11721 3.9 22.6 0.8 CA A:HIS57 3.9 20.1 1.0 CG A:MET485 3.9 21.5 1.0 C10 A:PW11721 4.0 21.7 0.8 C7 A:PW11721 4.1 29.4 0.8 CB A:ASP81 4.2 20.4 1.0 CB A:TYR56 4.3 16.9 1.0 CG2 A:VAL524 4.3 13.8 1.0 H6 A:PW11721 4.4 22.8 0.8 C A:TYR56 4.4 19.0 1.0 C12 A:PW11721 4.4 21.4 0.8 CG A:HIS57 4.5 18.9 1.0 H12 A:PW11721 4.5 23.2 0.8 CG A:TYR56 4.6 18.9 1.0 CA A:ASP81 4.6 21.6 1.0 CD2 A:HIS57 4.6 18.1 1.0 O A:VAL78 4.7 20.4 1.0 F2 A:PW11721 4.7 47.2 0.8 CE2 A:TYR56 4.8 18.6 1.0 CA A:TYR56 4.9 16.6 1.0

Fluorine binding site 2 out of 4 in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function within 5.0Å range: probe atom residue distance (Å) B Occ A:F1721 b:47.2 occ:0.82 F2 A:PW11721 0.0 47.2 0.8 C8 A:PW11721 1.3 28.9 0.8 C3 A:PW11721 2.4 22.7 0.8 C7 A:PW11721 2.4 29.4 0.8 H31 A:PW11721 2.5 32.2 0.8 H22 A:PW11721 2.8 28.3 0.8 O12 A:PW11721 2.8 21.9 0.8 C2 A:PW11721 2.8 27.6 0.8 N3 A:PW11721 3.0 33.9 0.8 NH2 A:ARG155 3.1 38.1 1.0 OE2 A:GLU628 3.2 51.9 1.0 H10 A:PW11721 3.3 22.6 0.8 C11 A:PW11721 3.3 23.0 0.8 H32 A:PW11721 3.4 32.4 0.8 C10 A:PW11721 3.5 21.7 0.8 CG A:GLN526 3.5 25.8 1.0 C4 A:PW11721 3.6 18.6 0.8 O A:CYS525 3.6 16.7 1.0 C6 A:PW11721 3.6 21.6 0.8 C A:CYS525 3.8 19.8 1.0 N A:GLN526 3.8 18.9 1.0 CA A:GLN526 3.8 18.4 1.0 H21 A:PW11721 3.8 28.9 0.8 H33 A:PW11721 3.8 32.1 0.8 C5 A:PW11721 4.1 18.7 0.8 CD A:GLU628 4.2 45.6 1.0 CB A:GLN526 4.2 22.2 1.0 C12 A:PW11721 4.3 21.4 0.8 CZ A:ARG155 4.3 45.1 1.0 H6 A:PW11721 4.4 22.8 0.8 CG1 A:VAL630 4.5 31.4 1.0 H12 A:PW11721 4.6 23.2 0.8 OE1 A:GLU628 4.6 36.6 1.0 C9 A:PW11721 4.6 24.1 0.8 CA A:CYS525 4.6 18.9 1.0 F A:PW11721 4.7 18.9 0.8 CD A:GLN526 4.7 39.2 1.0 OD2 A:ASP81 4.9 24.5 1.0 N A:CYS525 4.9 14.9 1.0 NH1 A:ARG155 5.0 34.1 1.0 O A:HOH2306 5.0 48.7 1.0

Fluorine binding site 3 out of 4 in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function within 5.0Å range: probe atom residue distance (Å) B Occ B:F1721 b:24.2 occ:0.85 F B:PW11721 0.0 24.2 0.8 C4 B:PW11721 1.4 16.9 0.8 C3 B:PW11721 2.3 23.2 0.8 C5 B:PW11721 2.3 13.0 0.8 H5 B:PW11721 2.5 15.4 0.8 O12 B:PW11721 2.7 22.3 0.8 OD1 B:ASP81 3.1 18.4 1.0 CB B:HIS57 3.4 20.5 1.0 CG B:ASP81 3.5 19.4 1.0 C11 B:PW11721 3.5 23.7 0.8 SD B:MET485 3.6 24.6 1.0 C8 B:PW11721 3.6 21.0 0.8 C6 B:PW11721 3.6 15.0 0.8 N B:HIS57 3.7 19.9 1.0 H12 B:PW11721 3.7 20.6 0.8 CA B:HIS57 3.8 23.1 1.0 OD2 B:ASP81 3.8 21.2 1.0 CD2 B:TYR56 4.0 21.2 1.0 CG B:MET485 4.0 18.7 1.0 C12 B:PW11721 4.0 20.1 0.8 C7 B:PW11721 4.1 17.9 0.8 CG2 B:VAL524 4.2 19.6 1.0 CB B:ASP81 4.3 18.7 1.0 CB B:TYR56 4.3 19.0 1.0 CG B:HIS57 4.4 21.4 1.0 H6 B:PW11721 4.4 16.1 0.8 C B:TYR56 4.4 22.2 1.0 C10 B:PW11721 4.5 19.5 0.8 CA B:ASP81 4.5 20.5 1.0 CD2 B:HIS57 4.6 17.5 1.0 H10 B:PW11721 4.6 20.6 0.8 CG B:TYR56 4.6 20.1 1.0 F2 B:PW11721 4.7 36.5 0.8 O B:VAL78 4.7 26.9 1.0 CA B:TYR56 4.9 19.5 1.0 CE2 B:TYR56 4.9 17.4 1.0

Fluorine binding site 4 out of 4 in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function within 5.0Å range: probe atom residue distance (Å) B Occ B:F1721 b:36.5 occ:0.85 F2 B:PW11721 0.0 36.5 0.8 C8 B:PW11721 1.3 21.0 0.8 C3 B:PW11721 2.4 23.2 0.8 C7 B:PW11721 2.4 17.9 0.8 H32 B:PW11721 2.5 30.6 0.8 O12 B:PW11721 2.8 22.3 0.8 H22 B:PW11721 2.9 24.6 0.8 C2 B:PW11721 2.9 26.1 0.8 N3 B:PW11721 3.1 30.3 0.8 OE2 B:GLU628 3.2 52.9 1.0 C11 B:PW11721 3.2 23.7 0.8 H12 B:PW11721 3.4 20.6 0.8 CG B:GLN526 3.5 32.2 1.0 NH1 B:ARG155 3.5 39.1 1.0 C12 B:PW11721 3.6 20.1 0.8 H33 B:PW11721 3.6 30.6 0.8 C4 B:PW11721 3.6 16.9 0.8 C6 B:PW11721 3.6 15.0 0.8 O B:CYS525 3.7 25.6 1.0 H31 B:PW11721 3.8 29.6 0.8 N B:GLN526 3.8 20.6 1.0 C B:CYS525 3.8 20.9 1.0 CA B:GLN526 3.8 21.6 1.0 H21 B:PW11721 3.8 24.3 0.8 C5 B:PW11721 4.1 13.0 0.8 C10 B:PW11721 4.2 19.5 0.8 CD B:GLU628 4.3 47.2 1.0 CB B:GLN526 4.3 23.3 1.0 NH2 B:ARG155 4.4 56.5 1.0 CZ B:ARG155 4.4 45.5 1.0 H6 B:PW11721 4.4 16.1 0.8 H10 B:PW11721 4.4 20.6 0.8 CG1 B:VAL630 4.6 35.9 1.0 C13 B:PW11721 4.6 18.2 0.8 CA B:CYS525 4.7 19.3 1.0 O B:HOH2210 4.7 45.0 1.0 F B:PW11721 4.7 24.2 0.8 CD B:GLN526 4.7 33.2 1.0 OE1 B:GLU628 4.7 35.1 1.0 OD2 B:ASP81 4.9 21.2 1.0 N B:CYS525 4.9 17.1 1.0

S.M.Saalau-Bethell, A.J.Woodhead, G.Chessari, M.G.Carr, J.Coyle, B.Graham, S.D.Hiscock, C.W.Murray, P.Pathuri, S.J.Rich, C.J.Richardson, P.A.Williams, H.Jhoti. Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function. Nat.Chem.Biol. V. 8 920 2012.
ISSN: ISSN 1552-4450
PubMed: 23023261
DOI: 10.1038/NCHEMBIO.1081