Zinc in PDB 6nzv: Crystal Structure of Hcv NS3/4A Protease in Complex with Compound 12

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with Compound 12, PDB code: 6nzv was solved by T.C.Appleby, J.G.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.03 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.253, 58.959, 59.925, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 18.8

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with Compound 12 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with Compound 12 (pdb code 6nzv). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Hcv NS3/4A Protease in Complex with Compound 12, PDB code: 6nzv:

Zinc binding site 1 out of 1 in the Crystal Structure of Hcv NS3/4A Protease in Complex with Compound 12


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 Hcv NS3/4A Protease in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:13.3 occ:1.00 SG A:CYS1097 2.3 10.9 1.0 SG A:CYS1145 2.3 10.4 1.0 SG A:CYS1099 2.5 15.7 1.0 CB A:CYS1145 3.2 12.1 1.0 CB A:CYS1097 3.4 11.1 1.0 CB A:CYS1099 3.4 14.3 1.0 N A:CYS1099 3.7 12.0 1.0 CA A:CYS1097 3.8 13.3 1.0 ND1 A:HIS1149 3.9 37.0 1.0 N A:THR1098 4.1 12.0 1.0 CB A:HIS1149 4.1 13.8 1.0 CA A:CYS1099 4.1 13.4 1.0 C A:CYS1097 4.4 10.2 1.0 CG A:HIS1149 4.4 19.0 1.0 CB A:ALA1147 4.6 13.9 1.0 CA A:CYS1145 4.6 8.6 1.0 C A:THR1098 4.8 13.6 1.0 C A:CYS1099 4.9 13.3 1.0 O A:HOH1378 4.9 23.7 1.0 N A:GLY1100 4.9 13.1 1.0

J.G.Taylor, S.Zipfel, K.Ramey, R.Vivian, A.Schrier, K.K.Karki, A.Katana, D.Kato, T.Kobayashi, R.Martinez, M.Sangi, D.Siegel, C.V.Tran, Z.Y.Yang, J.Zablocki, C.Y.Yang, Y.Wang, K.Wang, K.Chan, O.Barauskas, G.Cheng, D.Jin, B.E.Schultz, T.Appleby, A.G.Villasenor, J.O.Link. Discovery of the Pan-Genotypic Hepatitis C Virus NS3/4A Protease Inhibitor Voxilaprevir (Gs-9857): A Component of Vosevi®. Bioorg.Med.Chem.Lett. V. 29 2428 2019.
ISSN: ESSN 1464-3405
PubMed: 31133531
DOI: 10.1016/J.BMCL.2019.03.037