Chlorine in PDB 4b71: 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: 4b71 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)	87.09 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.127, 110.028, 142.501, 90.00, 90.00, 90.00
R / Rfree (%)	18.183 / 27.443

The structure of Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function (pdb code 4b71). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery of An Allosteric Mechanism For the Regulation of Hcv NS3 Protein Function, PDB code: 4b71:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl1721 b:35.2 occ:0.79 CL1 A:DJL1721 0.0 35.2 0.8 C9 A:DJL1721 1.7 20.8 0.8 C10 A:DJL1721 2.7 22.3 0.8 C8 A:DJL1721 2.7 26.3 0.8 H10 A:DJL1721 2.7 23.7 0.8 O7 A:DJL1721 3.1 23.8 0.8 OD1 A:ASP81 3.4 28.8 1.0 C5 A:DJL1721 3.5 27.8 0.8 H4 A:DJL1721 3.5 23.1 0.8 SD A:MET485 3.6 37.0 1.0 CG A:MET485 3.7 34.9 1.0 C4 A:DJL1721 3.7 21.3 0.8 CG A:ASP81 3.7 34.8 1.0 CB A:HIS57 3.7 37.9 1.0 C11 A:DJL1721 4.0 25.3 0.8 CG2 A:VAL524 4.0 29.7 1.0 CD2 A:TYR56 4.0 31.6 1.0 C13 A:DJL1721 4.0 30.3 0.8 N A:HIS57 4.0 35.3 1.0 OD2 A:ASP81 4.1 35.2 1.0 CA A:HIS57 4.2 37.1 1.0 C6 A:DJL1721 4.4 23.0 0.8 CB A:ASP81 4.4 31.2 1.0 CB A:TYR56 4.5 29.3 1.0 C12 A:DJL1721 4.5 26.6 0.8 H6 A:DJL1721 4.7 25.9 0.8 O A:VAL78 4.7 38.4 1.0 H11 A:DJL1721 4.7 25.6 0.8 C A:TYR56 4.7 32.7 1.0 C3 A:DJL1721 4.7 23.5 0.8 CG A:TYR56 4.7 35.3 1.0 CA A:ASP81 4.8 35.0 1.0 CG A:HIS57 4.8 41.8 1.0 CE2 A:TYR56 4.9 28.4 1.0 ND1 A:HIS57 5.0 38.8 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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 B:Cl1721 b:46.1 occ:0.87 CL1 B:DJL1721 0.0 46.1 0.9 C9 B:DJL1721 1.7 28.4 0.9 C10 B:DJL1721 2.7 28.1 0.9 C8 B:DJL1721 2.7 32.0 0.9 H10 B:DJL1721 2.8 29.4 0.9 O7 B:DJL1721 3.1 29.9 0.9 H6 B:DJL1721 3.3 28.9 0.9 C5 B:DJL1721 3.4 32.7 0.9 SD B:MET485 3.4 43.4 1.0 C6 B:DJL1721 3.5 27.4 0.9 OD1 B:ASP81 3.6 30.9 1.0 CG B:MET485 3.7 38.3 1.0 CB B:HIS57 3.7 39.9 1.0 CG B:ASP81 3.8 32.9 1.0 C11 B:DJL1721 4.0 29.5 0.9 C13 B:DJL1721 4.0 27.8 0.9 OD2 B:ASP81 4.1 36.6 1.0 CG2 B:VAL524 4.1 35.3 1.0 N B:HIS57 4.2 34.5 1.0 CA B:HIS57 4.2 30.8 1.0 CD2 B:TYR56 4.2 43.5 1.0 C4 B:DJL1721 4.3 35.2 0.9 CB B:ASP81 4.4 34.1 1.0 C12 B:DJL1721 4.5 28.1 0.9 C1 B:DJL1721 4.5 28.4 0.9 H4 B:DJL1721 4.6 34.5 0.9 CB B:TYR56 4.7 34.8 1.0 H11 B:DJL1721 4.7 29.2 0.9 CG B:HIS57 4.7 34.8 1.0 C B:TYR56 4.8 32.1 1.0 ND1 B:HIS57 4.8 37.4 1.0 CA B:ASP81 4.9 36.7 1.0 O B:VAL78 4.9 35.9 1.0 CG B:TYR56 4.9 39.2 1.0 H1 B:DJL1721 5.0 28.0 0.9

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