Zinc in PDB 3su4: Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir

The structure of Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir, PDB code: 3su4 was solved by C.A.Schiffer, K.P.Romano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.88 / 2.26
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	85.762, 85.762, 97.414, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 22.3

The binding sites of Zinc atom in the Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir (pdb code 3su4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir, PDB code: 3su4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn4 b:40.7 occ:1.00 SG A:CYS1097 2.2 35.6 1.0 SG A:CYS1145 2.4 34.4 1.0 SG A:CYS1099 2.4 53.7 1.0 ND1 A:HIS1149 2.5 40.0 1.0 CB A:CYS1099 3.0 50.1 1.0 CB A:CYS1145 3.2 31.6 1.0 CB A:CYS1097 3.3 35.4 1.0 CG A:HIS1149 3.5 37.7 1.0 CE1 A:HIS1149 3.5 43.0 1.0 N A:CYS1099 3.5 49.1 1.0 CB A:HIS1149 3.6 34.5 1.0 CA A:CYS1097 3.8 37.1 1.0 CA A:CYS1099 3.9 51.5 1.0 N A:THR1098 4.0 43.9 1.0 C A:CYS1097 4.3 40.4 1.0 CB A:ALA1147 4.5 37.9 1.0 CD2 A:HIS1149 4.6 38.9 1.0 NE2 A:HIS1149 4.6 41.9 1.0 CA A:CYS1145 4.6 30.4 1.0 C A:THR1098 4.7 50.2 1.0 CA A:HIS1149 4.8 33.8 1.0 N A:HIS1149 4.8 34.9 1.0 CA A:THR1098 5.0 47.9 1.0 C A:CYS1099 5.0 51.4 1.0 N A:ALA1147 5.0 35.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of NS3/4A Protease Variant R155K in Complex with Vaniprevir within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:31.6 occ:1.00 SG B:CYS1145 2.3 27.1 1.0 SG B:CYS1097 2.3 30.2 1.0 SG B:CYS1099 2.4 44.5 1.0 ND1 B:HIS1149 2.7 34.6 1.0 CB B:CYS1099 3.0 40.0 1.0 CB B:CYS1145 3.2 25.0 1.0 CB B:CYS1097 3.3 29.3 1.0 CG B:HIS1149 3.5 30.9 1.0 CB B:HIS1149 3.6 27.7 1.0 CE1 B:HIS1149 3.7 36.1 1.0 N B:CYS1099 3.8 38.4 1.0 CA B:CYS1097 3.8 30.1 1.0 CA B:CYS1099 4.0 40.6 1.0 N B:THR1098 4.2 34.7 1.0 C B:CYS1097 4.5 31.8 1.0 CB B:ALA1147 4.6 31.4 1.0 CA B:CYS1145 4.6 24.6 1.0 CD2 B:HIS1149 4.7 34.1 1.0 NE2 B:HIS1149 4.8 36.3 1.0 O B:HOH27 4.8 33.5 1.0 CA B:HIS1149 4.8 26.5 1.0 N B:HIS1149 4.9 26.5 1.0 C B:THR1098 4.9 39.0 1.0

K.P.Romano, A.Ali, C.Aydin, D.Soumana, A.Ozen, L.M.Deveau, C.Silver, H.Cao, A.Newton, C.J.Petropoulos, W.Huang, C.A.Schiffer. The Molecular Basis of Drug Resistance Against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog. V. 8 02832 2012.
ISSN: ISSN 1553-7366
PubMed: 22910833
DOI: 10.1371/JOURNAL.PPAT.1002832