Sodium in PDB 4i31: Crystal Structure of Hcv NS3/NS4A Protease Complexed with Compound 4

All present enzymatic activity of Crystal Structure of Hcv NS3/NS4A 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/NS4A Protease Complexed with Compound 4, PDB code: 4i31 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)	36.54 / 1.93
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.243, 94.243, 82.075, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 24.7

The binding sites of Sodium atom in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Compound 4 (pdb code 4i31). 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 Compound 4, PDB code: 4i31:
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 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/NS4A Protease Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na201 b:45.0 occ:1.00 O A:ALA111 2.6 33.4 1.0 O A:ALA5 2.6 33.7 1.0 O A:HOH306 2.7 35.1 1.0 O A:HOH325 2.8 45.6 1.0 O A:HOH327 2.9 46.6 1.0 O A:HOH340 2.9 47.1 1.0 C A:ALA111 3.6 35.3 1.0 C A:ALA5 3.7 32.4 1.0 CB A:ALA111 4.2 31.6 1.0 N A:ALA5 4.3 34.7 1.0 O A:HOH314 4.3 39.9 1.0 N A:ASP112 4.4 32.3 1.0 CA A:ASP112 4.4 35.7 1.0 OD1 A:ASP112 4.4 44.3 1.0 CA A:ALA5 4.5 35.2 1.0 CA A:ALA111 4.5 29.3 1.0 N A:TYR6 4.7 32.2 1.0 CA A:TYR6 4.7 33.1 1.0 O A:HOH313 4.7 40.0 1.0 O A:HIS110 4.8 39.4 1.0 CB A:ALA5 4.8 32.1 1.0 O A:HOH302 5.0 31.3 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of Hcv NS3/NS4A 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/NS4A Protease Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na201 b:49.1 occ:1.00 O B:ALA111 2.6 36.8 1.0 O B:ALA5 2.6 37.2 1.0 O B:HOH331 2.7 48.8 1.0 O B:HOH308 2.7 39.3 1.0 O B:HOH328 2.8 48.8 1.0 O B:HOH320 2.8 45.3 1.0 C B:ALA111 3.7 37.8 1.0 C B:ALA5 3.7 37.1 1.0 CB B:ALA111 4.1 36.3 1.0 O B:HOH335 4.2 49.0 1.0 N B:ALA5 4.2 37.3 1.0 O B:HOH316 4.2 46.1 1.0 CA B:ALA5 4.4 38.1 1.0 N B:ASP112 4.5 36.6 1.0 CA B:ALA111 4.5 32.8 1.0 CA B:ASP112 4.6 38.4 1.0 O B:HOH314 4.6 42.4 1.0 CB B:ALA5 4.6 36.1 1.0 N B:TYR6 4.7 39.0 1.0 OD2 B:ASP112 4.7 52.5 1.0 CA B:TYR6 4.7 33.8 1.0 O B:HIS110 4.9 38.0 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