Sodium in PDB 3p8o: Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335

All present enzymatic activity of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335:
3.4.21.98;

The structure of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335, PDB code: 3p8o was solved by C.T.Lemke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.30
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.965, 94.965, 81.800, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 25.5

The binding sites of Sodium atom in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335 (pdb code 3p8o). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335, PDB code: 3p8o:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na187 b:46.7 occ:1.00 O A:ALA5 2.0 35.5 1.0 O A:ALA111 2.3 37.2 1.0 O A:HOH197 2.5 43.3 1.0 O A:HOH196 2.7 40.0 1.0 C A:ALA5 3.1 38.8 1.0 C A:ALA111 3.5 40.2 1.0 N A:ALA5 3.8 42.5 1.0 CB A:ALA111 3.9 38.8 1.0 CA A:ALA5 3.9 40.7 1.0 N A:TYR6 4.1 40.9 1.0 CA A:TYR6 4.3 41.4 1.0 CB A:ALA5 4.3 38.1 1.0 CA A:ALA111 4.3 40.5 1.0 N A:ASP112 4.4 42.6 1.0 O A:HOH192 4.6 35.4 1.0 CA A:ASP112 4.6 44.7 1.0 OD2 A:ASP112 4.6 51.0 1.0 CB A:TYR6 4.9 42.1 1.0 O A:HIS110 5.0 42.5 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Des-Bromine Analogue of Bi 201335 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na187 b:51.0 occ:1.00 O B:ALA111 2.2 39.5 1.0 O B:HOH207 2.4 44.6 1.0 O B:ALA5 2.5 34.8 1.0 O B:HOH193 2.6 34.4 1.0 C B:ALA111 3.4 40.7 1.0 C B:ALA5 3.7 36.0 1.0 CB B:ALA111 4.0 41.1 1.0 N B:ASP112 4.2 40.9 1.0 OD1 B:ASP112 4.2 46.9 1.0 CA B:ALA111 4.3 40.9 1.0 CA B:ASP112 4.3 40.6 1.0 O B:HOH201 4.3 40.2 1.0 N B:ALA5 4.4 39.4 1.0 CA B:ALA5 4.5 36.4 1.0 N B:TYR6 4.6 36.7 1.0 O B:HIS110 4.6 41.4 1.0 CA B:TYR6 4.6 35.9 1.0 CB B:ALA5 4.8 36.6 1.0

C.T.Lemke, N.Goudreau, S.Zhao, O.Hucke, D.Thibeault, M.Llinas-Brunet, P.W.White. Combined X-Ray, uc(Nmr), and Kinetic Analyses Reveal Uncommon Binding Characteristics of the Hepatitis C Virus NS3-NS4A Protease Inhibitor Bi 201335. J.Biol.Chem. V. 286 11434 2011.
ISSN: ISSN 0021-9258
PubMed: 21270126
DOI: 10.1074/JBC.M110.211417