Sodium in PDB 4i33: Crystal Structure of Hcv NS3/4A R155K Protease Complexed with Compound 4

All present enzymatic activity of Crystal Structure of Hcv NS3/4A R155K Protease Complexed with Compound 4:
2.7.7.48; 3.4.21.98; 3.6.1.15; 3.6.4.13;

The structure of Crystal Structure of Hcv NS3/4A R155K Protease Complexed with Compound 4, PDB code: 4i33 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)	36.26 / 1.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.527, 93.527, 81.449, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 25.1

The binding sites of Sodium atom in the Crystal Structure of Hcv NS3/4A R155K Protease Complexed with Compound 4 (pdb code 4i33). 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 NS3/4A R155K Protease Complexed with Compound 4, PDB code: 4i33:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of Hcv NS3/4A R155K Protease Complexed with Compound 4


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 NS3/4A R155K Protease Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na201 b:38.3 occ:1.00 O A:ALA111 2.5 31.9 1.0 O A:ALA5 2.6 31.9 1.0 O A:HOH327 2.7 38.8 1.0 O A:HOH350 2.7 44.4 1.0 O A:HOH303 2.8 32.7 1.0 O A:HOH334 2.8 42.0 1.0 C A:ALA111 3.5 34.8 1.0 C A:ALA5 3.7 33.7 1.0 CB A:ALA111 4.0 34.0 1.0 N A:ALA5 4.2 29.7 1.0 O A:HOH309 4.3 35.1 1.0 N A:ASP112 4.3 33.8 1.0 OD1 A:ASP112 4.4 42.9 1.0 CA A:ASP112 4.4 39.0 1.0 CA A:ALA5 4.4 33.1 1.0 CA A:ALA111 4.4 34.3 1.0 CB A:ALA5 4.7 28.5 1.0 N A:TYR6 4.7 29.5 1.0 CA A:TYR6 4.7 31.0 1.0 O A:HOH311 4.7 35.3 1.0 O A:HIS110 4.7 36.5 1.0 O A:HOH302 4.9 32.9 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of Hcv NS3/4A R155K Protease Complexed with Compound 4


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 NS3/4A R155K Protease Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na201 b:42.3 occ:1.00 O B:ALA111 2.6 36.5 1.0 O B:ALA5 2.7 36.4 1.0 O B:HOH320 2.8 41.9 1.0 O B:HOH343 2.8 47.5 1.0 O B:HOH338 2.9 47.8 1.0 O B:HOH333 3.0 46.4 1.0 C B:ALA111 3.6 39.2 1.0 C B:ALA5 3.8 37.0 1.0 O B:HOH328 4.1 44.3 1.0 O B:HOH335 4.2 47.9 1.0 CB B:ALA111 4.2 35.9 1.0 N B:ALA5 4.3 38.7 1.0 N B:ASP112 4.4 39.5 1.0 CA B:ASP112 4.5 41.6 1.0 CA B:ALA5 4.5 39.0 1.0 OD2 B:ASP112 4.5 50.8 1.0 CA B:ALA111 4.6 32.4 1.0 N B:TYR6 4.8 31.3 1.0 CB B:ALA5 4.8 34.9 1.0 CA B:TYR6 4.9 33.6 1.0 O B:HIS110 4.9 38.4 1.0 O B:HOH307 5.0 36.3 1.0

J.A.O'meara, C.T.Lemke, C.Godbout, G.Kukolj, L.Lagace, B.Moreau, D.Thibeault, P.W.White, M.Llinas-Brunet. Molecular Mechanism By Which A Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance. J.Biol.Chem. V. 288 5673 2013.
ISSN: ISSN 0021-9258
PubMed: 23271737
DOI: 10.1074/JBC.M112.439455