Sodium in PDB 3p8n: Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335

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

The structure of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335, PDB code: 3p8n 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 / 1.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.874, 94.874, 81.880, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 24.2

The structure of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335 also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Sodium atom in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335 (pdb code 3p8n). 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 Bi 201335, PDB code: 3p8n:
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 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 Bi 201335 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na187 b:36.8 occ:1.00 O A:ALA5 2.1 30.0 1.0 O A:ALA111 2.3 28.9 1.0 O A:HOH189 2.4 27.7 1.0 O A:HOH220 2.6 43.2 1.0 O A:HOH236 2.7 48.8 1.0 O A:HOH202 3.0 36.4 1.0 C A:ALA5 3.2 30.8 1.0 C A:ALA111 3.5 31.2 1.0 N A:ALA5 3.8 33.4 1.0 CA A:ALA5 4.0 31.2 1.0 CB A:ALA111 4.0 31.9 1.0 N A:TYR6 4.2 30.8 1.0 O A:HOH216 4.2 41.8 1.0 CB A:ALA5 4.3 29.5 1.0 N A:ASP112 4.4 32.2 1.0 CA A:TYR6 4.4 29.7 1.0 O A:HOH201 4.4 36.1 1.0 CA A:ALA111 4.4 30.8 1.0 CA A:ASP112 4.4 34.7 1.0 OD2 A:ASP112 4.6 43.0 1.0 O A:HOH203 5.0 37.7 1.0 O A:HIS110 5.0 34.5 1.0 CB A:TYR6 5.0 29.8 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with 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 Bi 201335 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na187 b:32.4 occ:1.00 O B:ALA5 2.2 27.1 1.0 O B:ALA111 2.3 30.0 1.0 O B:HOH190 2.4 25.5 1.0 O B:HOH221 2.5 42.5 1.0 O B:HOH216 2.6 41.4 1.0 O B:HOH223 2.6 43.2 1.0 C B:ALA5 3.4 26.9 1.0 C B:ALA111 3.5 31.8 1.0 N B:ALA5 3.9 29.3 1.0 CB B:ALA111 4.0 31.9 1.0 CA B:ALA5 4.1 27.6 1.0 O B:HOH242 4.3 49.1 1.0 N B:TYR6 4.3 26.1 1.0 N B:ASP112 4.3 31.1 1.0 O B:HOH208 4.3 37.4 1.0 CA B:ALA111 4.4 31.0 1.0 CA B:TYR6 4.4 26.4 1.0 CA B:ASP112 4.4 33.0 1.0 OD1 B:ASP112 4.5 40.1 1.0 O B:HOH206 4.5 36.4 1.0 CB B:ALA5 4.5 27.4 1.0 O B:HIS110 4.9 36.8 1.0 O B:HOH201 5.0 34.6 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