Zinc in PDB 6p6q: Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir

All present enzymatic activity of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir:
3.4.21.98; 3.6.1.15; 3.6.4.13;

The structure of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir, PDB code: 6p6q was solved by J.Timm, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.95 / 3.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.750, 58.968, 65.891, 90.00, 100.27, 90.00
R / Rfree (%)	22 / 25.8

The binding sites of Zinc atom in the Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir (pdb code 6p6q). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir, PDB code: 6p6q:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1302 b:52.9 occ:0.64 SG A:CYS1145 2.5 83.0 1.0 SG A:CYS1097 2.5 50.6 1.0 CB A:CYS1145 3.0 37.8 1.0 CB A:CYS1097 3.0 53.6 1.0 HA A:CYS1097 3.2 66.5 1.0 HB3 A:ALA1147 3.4 71.6 1.0 CA A:CYS1097 3.6 55.4 1.0 H A:CYS1099 3.6 71.9 1.0 H A:THR1098 4.1 77.5 1.0 CB A:ALA1147 4.3 59.7 1.0 H A:ALA1147 4.3 41.2 1.0 C A:CYS1097 4.4 58.2 1.0 CB A:CYS1099 4.4 67.4 1.0 HB2 A:ALA1147 4.4 71.6 1.0 N A:THR1098 4.4 64.6 1.0 N A:CYS1099 4.5 59.9 1.0 CA A:CYS1145 4.5 34.5 1.0 N A:HIS1149 4.5 51.0 1.0 CA A:HIS1149 4.6 41.5 1.0 HB1 A:ALA1147 4.7 71.6 1.0 HA A:CYS1145 4.8 41.5 1.0 H A:GLY1148 4.8 57.4 1.0 H A:CYS1145 4.8 39.6 1.0 N A:CYS1097 4.8 42.2 1.0 CA A:CYS1099 4.9 63.3 1.0 HD2 A:PRO1146 5.0 52.6 1.0

Zinc binding site 2 out of 2 in the Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Grazoprevir within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1302 b:57.4 occ:1.00 SG B:CYS1145 2.4 41.9 1.0 ND1 B:HIS1149 2.7 42.8 1.0 CB B:HIS1149 3.3 34.1 1.0 SG B:CYS1097 3.4 0.0 1.0 CG B:HIS1149 3.4 47.4 1.0 CB B:CYS1145 3.4 35.7 1.0 HB3 B:ALA1147 3.5 64.4 1.0 HA B:CYS1097 3.5 56.8 1.0 CE1 B:HIS1149 3.7 43.7 1.0 H B:HIS1149 3.9 47.6 1.0 CB B:CYS1097 4.1 49.4 1.0 CA B:CYS1097 4.3 47.3 1.0 O B:CYS1099 4.3 71.0 1.0 CB B:ALA1147 4.4 53.6 1.0 H B:ALA1147 4.4 32.0 1.0 HB2 B:ALA1147 4.5 64.4 1.0 H B:THR1098 4.5 55.7 1.0 CA B:HIS1149 4.5 28.7 1.0 CD2 B:HIS1149 4.6 54.6 1.0 CB B:CYS1099 4.6 63.9 1.0 N B:HIS1149 4.6 39.7 1.0 H B:CYS1099 4.7 87.4 1.0 NE2 B:HIS1149 4.7 45.5 1.0 O B:HOH1409 4.8 34.4 1.0 H B:CYS1145 4.8 28.7 1.0 CA B:CYS1145 4.9 32.8 1.0 HB1 B:ALA1147 4.9 64.4 1.0 N B:THR1098 4.9 46.4 1.0 O B:HIS1149 5.0 18.2 1.0 N B:CYS1099 5.0 72.8 1.0

J.Timm, K.Kosovrasti, M.Henes, F.Leidner, S.Hou, N.Kurt-Yilmaz, C.A.Schiffer. Molecular Mechanism of Pan-Genotypic Hcv NS3/4A Protease Inhibition By Glecaprevir and Characterization of Genotype-Specific Structural Differences To Be Published.